1-[7-(2-methoxyphenyl)-4-oxo-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-2-yl]-N,N-dimethylmethanesulfonamide

• ChemBase编号: 333094
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: c12c([nH]c(n1)CS(=O)(=O)N(C)C)CC(c1c(OC)cccc1)CNC2=O
• Canonical SMILES: COc1ccccc1C1CNC(=O)c2c(C1)[nH]c(n2)CS(=O)(=O)N(C)C
• InChI: InChI=1S/C17H22N4O4S/c1-21(2)26(23,24)10-15-19-13-8-11(9-18-17(22)16(13)20-15)12-6-4-5-7-14(12)25-3/h4-7,11H,8-10H2,1-3H3,(H,18,22)(H,19,20)
• InChIKey: DBJNIQXTDAGDNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.314166
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.09448054
• LogD (pH = 7.4): 0.09757614
• Log P: 0.097662866
• 摩尔折射率: 97.7011 cm^3
• 极化性: 37.724358 Å^3
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.1
• LOG S: -3.19
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 4