7,7-dimethyl-2-[(pyrrolidine-1-sulfonyl)methyl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 658032
• 分子式: C14H22N4O3S
• 平均质量: 326.41448
• 单一同位素质量: 326.14126158
• SMILES: S(=O)(=O)(Cc1nc2c([nH]1)CC(CNC2=O)(C)C)N1CCCC1
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)CS(=O)(=O)N1CCCC1)(C)C
• InChI: InChI=1S/C14H22N4O3S/c1-14(2)7-10-12(13(19)15-9-14)17-11(16-10)8-22(20,21)18-5-3-4-6-18/h3-9H2,1-2H3,(H,15,19)(H,16,17)
• InChIKey: JNKNSHIEHMQXSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,7-dimethyl-2-[(pyrrolidine-1-sulfonyl)methyl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 7,7-dimethyl-2-[(pyrrolidine-1-sulfonyl)methyl]-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 7,7-dimethyl-2-[(pyrrolidin-1-ylsulfonyl)methyl]-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 10.676997
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.09531949
• LogD (pH = 7.4): -0.09488103
• Log P: -0.094671525
• 摩尔折射率: 83.082 cm^3
• 极化性: 32.341106 Å^3
• 极化表面积: 95.16 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: 4
• 质子供体: 2
• Log P: 0.5
• LOG S: -2.0
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 2