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

• ChemBase编号: 830187
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c12c([nH]c(n1)COCCC)CC(c1c(OC)cccc1)CNC2=O
• Canonical SMILES: CCCOCc1nc2c([nH]1)CC(CNC2=O)c1ccccc1OC
• InChI: InChI=1S/C18H23N3O3/c1-3-8-24-11-16-20-14-9-12(10-19-18(22)17(14)21-16)13-6-4-5-7-15(13)23-2/h4-7,12H,3,8-11H2,1-2H3,(H,19,22)(H,20,21)
• InChIKey: KAGCUYYUHGTMQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.133153
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7306755
• LogD (pH = 7.4): 1.7258737
• Log P: 1.7328724
• 摩尔折射率: 91.7545 cm^3
• 极化性: 34.88138 Å^3
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.68
• LOG S: -3.04
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 6