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4-benzyl-3-[2-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)-2-oxoethyl]piperazin-2-one
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ChemBase ID:
450103
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Molecular Formular:
C24H29N3O4
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Molecular Mass:
423.50476
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Monoisotopic Mass:
423.21580642
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SMILES and InChIs
SMILES:
C(C(=O)N1Cc2c(OCCC1)c(OC)ccc2)C1N(Cc2ccccc2)CCNC1=O
Canonical SMILES:
COc1cccc2c1OCCCN(C2)C(=O)CC1C(=O)NCCN1Cc1ccccc1
InChI:
InChI=1S/C24H29N3O4/c1-30-21-10-5-9-19-17-27(12-6-14-31-23(19)21)22(28)15-20-24(29)25-11-13-26(20)16-18-7-3-2-4-8-18/h2-5,7-10,20H,6,11-17H2,1H3,(H,25,29)
InChIKey:
YWODPECRBKRURN-UHFFFAOYSA-N
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Cite this record
CBID:450103 http://www.chembase.cn/molecule-450103.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-benzyl-3-[2-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)-2-oxoethyl]piperazin-2-one
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IUPAC Traditional name
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4-benzyl-3-[2-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-oxoethyl]piperazin-2-one
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Synonyms
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4-benzyl-3-[2-(10-methoxy-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl)-2-oxoethyl]-2-piperazinone
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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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13.873126
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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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0.4261422
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LogD (pH = 7.4)
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1.4465797
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Log P
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1.5027616
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Molar Refractivity
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118.0155 cm3
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Polarizability
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45.858513 Å3
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Polar Surface Area
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71.11 Å2
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Rotatable Bonds
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5
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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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2.77
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LOG S
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-1.55
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Polar Surface Area
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71.11 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