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

• ChemBase编号: 745342
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)c1c(n2cncc2)cccc1
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)c1ccccc1n1cncc1)(C)C
• InChI: InChI=1S/C18H19N5O/c1-18(2)9-13-15(17(24)20-10-18)22-16(21-13)12-5-3-4-6-14(12)23-8-7-19-11-23/h3-8,11H,9-10H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: IQKASZBGLFJKPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.741508
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6194187
• LogD (pH = 7.4): 2.0468802
• Log P: 2.0944018
• 摩尔折射率: 112.4777 cm^3
• 极化性: 35.817024 Å^3
• 极化表面积: 75.6 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: 2
• Log P: 2.65
• LOG S: -3.81
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 2