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N-(5-carbamoyl-2-methylphenyl)-2-methyl-5-oxo-1,4-diazepane-1-carboxamide
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ChemBase ID:
370821
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Molecular Formular:
C15H20N4O3
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Molecular Mass:
304.3443
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Monoisotopic Mass:
304.15354052
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SMILES and InChIs
SMILES:
C(=O)(N1CCC(=O)NCC1C)Nc1cc(C(=O)N)ccc1C
Canonical SMILES:
O=C1NCC(N(CC1)C(=O)Nc1cc(ccc1C)C(=O)N)C
InChI:
InChI=1S/C15H20N4O3/c1-9-3-4-11(14(16)21)7-12(9)18-15(22)19-6-5-13(20)17-8-10(19)2/h3-4,7,10H,5-6,8H2,1-2H3,(H2,16,21)(H,17,20)(H,18,22)
InChIKey:
ZVCFRCDLNUCNIW-UHFFFAOYSA-N
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Cite this record
CBID:370821 http://www.chembase.cn/molecule-370821.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-(5-carbamoyl-2-methylphenyl)-2-methyl-5-oxo-1,4-diazepane-1-carboxamide
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IUPAC Traditional name
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N-(5-carbamoyl-2-methylphenyl)-2-methyl-5-oxo-1,4-diazepane-1-carboxamide
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Synonyms
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N-[5-(aminocarbonyl)-2-methylphenyl]-2-methyl-5-oxo-1,4-diazepane-1-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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13.126286
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H Acceptors
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3
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H Donor
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3
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LogD (pH = 5.5)
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0.065603375
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LogD (pH = 7.4)
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0.06560333
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Log P
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0.065604046
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Molar Refractivity
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83.4634 cm3
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Polarizability
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30.68559 Å3
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Polar Surface Area
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104.53 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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H Acceptors
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3
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H Donor
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3
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Log P
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-1.03
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LOG S
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-1.85
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Polar Surface Area
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104.53 Å2
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Rotatable Bonds
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2
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent