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

• ChemBase编号: 641325
• 分子式: C19H16ClN3O2
• 平均质量: 353.80224
• 单一同位素质量: 353.09310445
• SMILES: c12nc([nH]c1CC(CNC2=O)c1ccc(cc1)Cl)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)c1[nH]c2c(n1)C(=O)NCC(C2)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H16ClN3O2/c20-14-5-1-11(2-6-14)13-9-16-17(19(25)21-10-13)23-18(22-16)12-3-7-15(24)8-4-12/h1-8,13,24H,9-10H2,(H,21,25)(H,22,23)
• InChIKey: RXTKWAFNCUANIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.270715
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.382358
• LogD (pH = 7.4): 3.3820703
• Log P: 3.3875196
• 摩尔折射率: 107.0119 cm^3
• 极化性: 37.025925 Å^3
• 极化表面积: 78.01 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: 3
• Log P: 3.67
• LOG S: -4.96
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 2