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

• ChemBase编号: 832495
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: c12nc([nH]c1CC(c1c(OC)cccc1)CNC2=O)c1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(ccc1O)c1nc2c([nH]1)CC(CNC2=O)c1ccccc1OC
• InChI: InChI=1S/C21H21N3O4/c1-27-17-6-4-3-5-14(17)13-9-15-19(21(26)22-11-13)24-20(23-15)12-7-8-16(25)18(10-12)28-2/h3-8,10,13,25H,9,11H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: KKLTUPKRWDOJBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.237574
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.4635296
• LogD (pH = 7.4): 2.4622889
• Log P: 2.4681325
• 摩尔折射率: 115.1335 cm^3
• 极化性: 40.204327 Å^3
• 极化表面积: 96.47 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: 5
• 质子供体: 3
• Log P: 2.29
• LOG S: -3.92
• 极化表面积: 96.47 Å^2
• 可自由旋转的化学键: 4