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(15S)-13-benzyl-10-(4-methylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
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ChemBase ID:
200725
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Molecular Formular:
C27H23N3O2
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Molecular Mass:
421.49042
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Monoisotopic Mass:
421.17902699
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SMILES and InChIs
SMILES:
N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C)[nH]c2c1cccc2)Cc1ccccc1
Canonical SMILES:
Cc1ccc(cc1)C1N2C(=O)N(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)Cc1ccccc1
InChI:
InChI=1S/C27H23N3O2/c1-17-11-13-19(14-12-17)25-24-21(20-9-5-6-10-22(20)28-24)15-23-26(31)29(27(32)30(23)25)16-18-7-3-2-4-8-18/h2-14,23,25,28H,15-16H2,1H3/t23-,25?/m0/s1
InChIKey:
QDZWRSVFLOXFHL-LFQPHHBNSA-N
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Cite this record
CBID:200725 http://www.chembase.cn/molecule-200725.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(15S)-13-benzyl-10-(4-methylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
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IUPAC Traditional name
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(15S)-13-benzyl-10-(4-methylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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14.65984
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H Acceptors
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2
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H Donor
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1
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LogD (pH = 5.5)
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5.0143476
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LogD (pH = 7.4)
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5.0143476
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Log P
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5.0143476
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Molar Refractivity
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123.4076 cm3
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Polarizability
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48.513996 Å3
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Polar Surface Area
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56.41 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Classification
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Derivatives & analogs of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent