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

• ChemBase编号: 588810
• 分子式: C11H16N4O2
• 平均质量: 236.27034
• 单一同位素质量: 236.12732577
• SMILES: c12nc([nH]c1CCCNC2=O)C(C(=O)NC)C
• Canonical SMILES: CNC(=O)C(c1nc2c([nH]1)CCCNC2=O)C
• InChI: InChI=1S/C11H16N4O2/c1-6(10(16)12-2)9-14-7-4-3-5-13-11(17)8(7)15-9/h6H,3-5H2,1-2H3,(H,12,16)(H,13,17)(H,14,15)
• InChIKey: KOLIBDPWRFBZSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.8704996
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.46408784
• LogD (pH = 7.4): -0.57045895
• Log P: -0.4614938
• 摩尔折射率: 62.6362 cm^3
• 极化性: 23.418293 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: -1.37
• LOG S: -1.06
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 2