2-(4-hydroxyphenyl)-7-(3-methoxyphenyl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 860691
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: c12nc([nH]c1CC(c1cc(OC)ccc1)CNC2=O)c1ccc(cc1)O
• Canonical SMILES: COc1cccc(c1)C1CNC(=O)c2c(C1)[nH]c(n2)c1ccc(cc1)O
• InChI: InChI=1S/C20H19N3O3/c1-26-16-4-2-3-13(9-16)14-10-17-18(20(25)21-11-14)23-19(22-17)12-5-7-15(24)8-6-12/h2-9,14,24H,10-11H2,1H3,(H,21,25)(H,22,23)
• InChIKey: NIWZXWFQZUUJBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-hydroxyphenyl)-7-(3-methoxyphenyl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-(4-hydroxyphenyl)-7-(3-methoxyphenyl)-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-(4-hydroxyphenyl)-7-(3-methoxyphenyl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

Provided by Chembridge

• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 3
• Log P: 2.87
• LOG S: -4.45

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.270708
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.6206422
• LogD (pH = 7.4): 2.6203544
• Log P: 2.6258037
• 摩尔折射率: 108.6703 cm^3
• 极化性: 37.676716 Å^3
• 极化表面积: 87.24 Å^2