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

• ChemBase编号: 597389
• 分子式: C19H23ClN4O2
• 平均质量: 374.86452
• 单一同位素质量: 374.15095368
• SMILES: c12c([nH]c(n1)CCN1CCOCC1)CC(CNC2=O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1CNC(=O)c2c(C1)[nH]c(n2)CCN1CCOCC1
• InChI: InChI=1S/C19H23ClN4O2/c20-15-3-1-13(2-4-15)14-11-16-18(19(25)21-12-14)23-17(22-16)5-6-24-7-9-26-10-8-24/h1-4,14H,5-12H2,(H,21,25)(H,22,23)
• InChIKey: QUWFVEZDXZXQCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.366169
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.56206536
• LogD (pH = 7.4): 1.6350998
• Log P: 1.6993903
• 摩尔折射率: 101.573 cm^3
• 极化性: 38.647816 Å^3
• 极化表面积: 70.25 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: 4
• 质子供体: 2
• Log P: 1.93
• LOG S: -3.58
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 4