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

• ChemBase编号: 673043
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c12nc([nH]c1CC(c1c(OC)cccc1)CNC2=O)C1=CCCCC1
• Canonical SMILES: COc1ccccc1C1CNC(=O)c2c(C1)[nH]c(n2)C1=CCCCC1
• InChI: InChI=1S/C20H23N3O2/c1-25-17-10-6-5-9-15(17)14-11-16-18(20(24)21-12-14)23-19(22-16)13-7-3-2-4-8-13/h5-7,9-10,14H,2-4,8,11-12H2,1H3,(H,21,24)(H,22,23)
• InChIKey: FTZLTESBSBFTCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.490815
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.124359
• LogD (pH = 7.4): 3.127135
• Log P: 3.130287
• 摩尔折射率: 98.1066 cm^3
• 极化性: 36.96531 Å^3
• 极化表面积: 67.01 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: 3
• 质子供体: 2
• Log P: 3.16
• LOG S: -6.17
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 3