N-methyl-4-{4-oxo-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-2-yl}benzamide

• ChemBase编号: 444821
• 分子式: C15H16N4O2
• 平均质量: 284.31314
• 单一同位素质量: 284.12732577
• SMILES: c12nc([nH]c1CCCNC2=O)c1ccc(C(=O)NC)cc1
• Canonical SMILES: CNC(=O)c1ccc(cc1)c1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C15H16N4O2/c1-16-14(20)10-6-4-9(5-7-10)13-18-11-3-2-8-17-15(21)12(11)19-13/h4-7H,2-3,8H2,1H3,(H,16,20)(H,17,21)(H,18,19)
• InChIKey: MDFNXJDNGFQTMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-{4-oxo-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-2-yl}benzamide
• IUPAC传统名: N-methyl-4-{4-oxo-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-2-yl}benzamide
• 别名: N-methyl-4-(4-oxo-1,4,5,6,7,8-hexahydroimidazo[4,5-c]azepin-2-yl)benzamide

理论计算性质

JChem

• Acid pKa: 8.814528
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.66145444
• LogD (pH = 7.4): 0.6482056
• Log P: 0.6625799
• 摩尔折射率: 89.6347 cm^3
• 极化性: 29.728779 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.73
• LOG S: -1.9
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 2