N-[(3,4-dimethylphenyl)methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide

• ChemBase ID: 643459
• Molecular Formular: C15H19N3O3
• Molecular Mass: 289.32966
• Monoisotopic Mass: 289.14264148
• SMILES: C1(=O)NC(=O)CCC(N1)C(=O)NCc1cc(c(cc1)C)C
• Canonical SMILES: O=C1NC(=O)CCC(N1)C(=O)NCc1ccc(c(c1)C)C
• InChI: InChI=1S/C15H19N3O3/c1-9-3-4-11(7-10(9)2)8-16-14(20)12-5-6-13(19)18-15(21)17-12/h3-4,7,12H,5-6,8H2,1-2H3,(H,16,20)(H2,17,18,19,21)
• InChIKey: YREDJDUDQDPFLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-dimethylphenyl)methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide
• IUPAC Traditional name: N-[(3,4-dimethylphenyl)methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide
• Synonyms: N-(3,4-dimethylbenzyl)-2,7-dioxo-1,3-diazepane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.610672
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.93344206
• LogD (pH = 7.4): 0.933416
• Log P: 0.9334424
• Molar Refractivity: 77.7443 cm^3
• Polarizability: 29.677418 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.92
• LOG S: -2.1
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 3