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9-methoxy-7-oxo-3-[3-(prop-2-en-1-yloxy)benzoyl]-N-(thiophen-3-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
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ChemBase ID:
340115
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Molecular Formular:
C26H27N3O5S
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Molecular Mass:
493.57468
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Monoisotopic Mass:
493.16714198
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SMILES and InChIs
SMILES:
c12c(c(cc(=O)n1CCN(C(=O)c1cc(OCC=C)ccc1)CC2)OC)C(=O)NCc1cscc1
Canonical SMILES:
C=CCOc1cccc(c1)C(=O)N1CCc2n(CC1)c(=O)cc(c2C(=O)NCc1cscc1)OC
InChI:
InChI=1S/C26H27N3O5S/c1-3-12-34-20-6-4-5-19(14-20)26(32)28-9-7-21-24(25(31)27-16-18-8-13-35-17-18)22(33-2)15-23(30)29(21)11-10-28/h3-6,8,13-15,17H,1,7,9-12,16H2,2H3,(H,27,31)
InChIKey:
QNMIVLPYSJFBNL-UHFFFAOYSA-N
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Cite this record
CBID:340115 http://www.chembase.cn/molecule-340115.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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9-methoxy-7-oxo-3-[3-(prop-2-en-1-yloxy)benzoyl]-N-(thiophen-3-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
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IUPAC Traditional name
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9-methoxy-7-oxo-3-[3-(prop-2-en-1-yloxy)benzoyl]-N-(thiophen-3-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
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Synonyms
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3-[3-(allyloxy)benzoyl]-9-methoxy-7-oxo-N-(3-thienylmethyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
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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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14.709895
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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1.7180448
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LogD (pH = 7.4)
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1.7180456
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Log P
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1.7180456
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Molar Refractivity
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136.5756 cm3
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Polarizability
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50.672 Å3
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Polar Surface Area
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88.18 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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1
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Log P
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2.68
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LOG S
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-5.93
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Polar Surface Area
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89.87 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent