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4-{9-methoxy-3-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carbonyl}piperazin-2-one
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ChemBase ID:
321903
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Molecular Formular:
C25H30N4O5
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Molecular Mass:
466.5295
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Monoisotopic Mass:
466.22162008
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SMILES and InChIs
SMILES:
c1(c2n(c(=O)cc1OC)CCN(CC2)C/C=C/c1ccc(cc1)OC)C(=O)N1CC(=O)NCC1
Canonical SMILES:
COc1ccc(cc1)/C=C/CN1CCn2c(CC1)c(c(cc2=O)OC)C(=O)N1CCNC(=O)C1
InChI:
InChI=1S/C25H30N4O5/c1-33-19-7-5-18(6-8-19)4-3-11-27-12-9-20-24(25(32)28-13-10-26-22(30)17-28)21(34-2)16-23(31)29(20)15-14-27/h3-8,16H,9-15,17H2,1-2H3,(H,26,30)/b4-3+
InChIKey:
ZGGOIVVLFLVDSK-ONEGZZNKSA-N
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Cite this record
CBID:321903 http://www.chembase.cn/molecule-321903.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-{9-methoxy-3-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carbonyl}piperazin-2-one
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IUPAC Traditional name
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4-{9-methoxy-3-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carbonyl}piperazin-2-one
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Synonyms
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9-methoxy-3-[(2E)-3-(4-methoxyphenyl)-2-propen-1-yl]-10-[(3-oxo-1-piperazinyl)carbonyl]-2,3,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7(1H)-one
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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13.960777
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H Acceptors
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6
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H Donor
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1
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LogD (pH = 5.5)
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-1.6094806
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LogD (pH = 7.4)
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-0.40963984
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Log P
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-0.3179314
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Molar Refractivity
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131.4152 cm3
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Polarizability
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49.025574 Å3
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Polar Surface Area
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91.42 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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H Acceptors
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6
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H Donor
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1
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Log P
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1.51
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LOG S
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-1.22
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Polar Surface Area
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93.11 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent