7-(4-chlorophenyl)-2-(2-methoxypropan-2-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 703424
• 分子式: C17H20ClN3O2
• 平均质量: 333.8126
• 单一同位素质量: 333.12440458
• SMILES: c12nc([nH]c1CC(CNC2=O)c1ccc(cc1)Cl)C(OC)(C)C
• Canonical SMILES: COC(c1nc2c([nH]1)CC(CNC2=O)c1ccc(cc1)Cl)(C)C
• InChI: InChI=1S/C17H20ClN3O2/c1-17(2,23-3)16-20-13-8-11(9-19-15(22)14(13)21-16)10-4-6-12(18)7-5-10/h4-7,11H,8-9H2,1-3H3,(H,19,22)(H,20,21)
• InChIKey: VGUCIISUHNMOPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.993106
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6151268
• LogD (pH = 7.4): 2.6071806
• Log P: 2.6167881
• 摩尔折射率: 90.0307 cm^3
• 极化性: 34.240696 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: 2.53
• LOG S: -3.79
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 3