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N-(4-butoxyphenyl)-3-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino}propanamide
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ChemBase ID:
195469
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Molecular Formular:
C25H32N4O4
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Molecular Mass:
452.54598
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Monoisotopic Mass:
452.24235552
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SMILES and InChIs
SMILES:
n12c([C@@H]3CN(C(=O)NCCC(=O)Nc4ccc(cc4)OCCCC)C[C@H](C2)C3)cccc1=O
Canonical SMILES:
CCCCOc1ccc(cc1)NC(=O)CCNC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
InChI:
InChI=1S/C25H32N4O4/c1-2-3-13-33-21-9-7-20(8-10-21)27-23(30)11-12-26-25(32)28-15-18-14-19(17-28)22-5-4-6-24(31)29(22)16-18/h4-10,18-19H,2-3,11-17H2,1H3,(H,26,32)(H,27,30)
InChIKey:
BSMBVHDLRNADDY-UHFFFAOYSA-N
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Cite this record
CBID:195469 http://www.chembase.cn/molecule-195469.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-(4-butoxyphenyl)-3-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino}propanamide
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IUPAC Traditional name
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N-(4-butoxyphenyl)-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonylamino]propanamide
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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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14.495821
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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1.5357444
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LogD (pH = 7.4)
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1.5357449
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Log P
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1.5357449
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Molar Refractivity
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129.4657 cm3
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Polarizability
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48.092693 Å3
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Polar Surface Area
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90.98 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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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