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

• ChemBase编号: 512467
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c12c([nH]c(n1)COc1ccccc1)CC(c1c(OC)cccc1)CNC2=O
• Canonical SMILES: COc1ccccc1C1CNC(=O)c2c(C1)[nH]c(n2)COc1ccccc1
• InChI: InChI=1S/C21H21N3O3/c1-26-18-10-6-5-9-16(18)14-11-17-20(21(25)22-12-14)24-19(23-17)13-27-15-7-3-2-4-8-15/h2-10,14H,11-13H2,1H3,(H,22,25)(H,23,24)
• InChIKey: KAUAYPAHZMZCEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.120635
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5424252
• LogD (pH = 7.4): 2.5373673
• Log P: 2.544567
• 摩尔折射率: 101.9906 cm^3
• 极化性: 38.924255 Å^3
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.53
• LOG S: -4.01
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 5