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

• ChemBase编号: 513837
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: c12nc([nH]c1CC(c1c(OC)cccc1)CNC2=O)c1ccc(cc1)O
• Canonical SMILES: COc1ccccc1C1CNC(=O)c2c(C1)[nH]c(n2)c1ccc(cc1)O
• InChI: InChI=1S/C20H19N3O3/c1-26-17-5-3-2-4-15(17)13-10-16-18(20(25)21-11-13)23-19(22-16)12-6-8-14(24)9-7-12/h2-9,13,24H,10-11H2,1H3,(H,21,25)(H,22,23)
• InChIKey: WHDNPHBAKZAOBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.270323
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.620649
• LogD (pH = 7.4): 2.62035
• Log P: 2.6258037
• 摩尔折射率: 108.6703 cm^3
• 极化性: 37.676865 Å^3
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.47
• LOG S: -4.45
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 3