7-(4-chlorophenyl)-2-(oxan-4-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 738094
• 分子式: C18H20ClN3O2
• 平均质量: 345.8233
• 单一同位素质量: 345.12440458
• SMILES: c12nc([nH]c1CC(CNC2=O)c1ccc(cc1)Cl)C1CCOCC1
• Canonical SMILES: Clc1ccc(cc1)C1CNC(=O)c2c(C1)[nH]c(n2)C1CCOCC1
• InChI: InChI=1S/C18H20ClN3O2/c19-14-3-1-11(2-4-14)13-9-15-16(18(23)20-10-13)22-17(21-15)12-5-7-24-8-6-12/h1-4,12-13H,5-10H2,(H,20,23)(H,21,22)
• InChIKey: HAUAYVOCINNCBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.297829
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1786268
• LogD (pH = 7.4): 2.2094882
• Log P: 2.2103853
• 摩尔折射率: 93.1208 cm^3
• 极化性: 35.28361 Å^3
• 极化表面积: 67.01 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: 2.03
• LOG S: -3.46
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 2