2-(1H-1,3-benzodiazol-2-yl)-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 654354
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: c12nc(c3nc4c([nH]3)cccc4)[nH]c1CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)c1nc2c([nH]1)cccc2)(C)C
• InChI: InChI=1S/C16H17N5O/c1-16(2)7-11-12(15(22)17-8-16)21-14(20-11)13-18-9-5-3-4-6-10(9)19-13/h3-6H,7-8H2,1-2H3,(H,17,22)(H,18,19)(H,20,21)
• InChIKey: LNJUBACMIVMLEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,3-benzodiazol-2-yl)-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-(1H-1,3-benzodiazol-2-yl)-7,7-dimethyl-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-(1H-benzimidazol-2-yl)-7,7-dimethyl-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 7.4897585
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.983318
• LogD (pH = 7.4): 1.7776952
• Log P: 1.9950403
• 摩尔折射率: 103.4052 cm^3
• 极化性: 32.37246 Å^3
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.73
• LOG S: -3.67
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 1