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

• ChemBase编号: 324962
• 分子式: C14H14ClN3O2
• 平均质量: 291.73286
• 单一同位素质量: 291.07745438
• SMILES: c12c([nH]c(n1)CO)CC(CNC2=O)c1ccc(cc1)Cl
• Canonical SMILES: OCc1nc2c([nH]1)CC(CNC2=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C14H14ClN3O2/c15-10-3-1-8(2-4-10)9-5-11-13(14(20)16-6-9)18-12(7-19)17-11/h1-4,9,19H,5-7H2,(H,16,20)(H,17,18)
• InChIKey: DVUMIJDZEDVFPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.140261
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.96990246
• LogD (pH = 7.4): 0.9652444
• Log P: 0.9721315
• 摩尔折射率: 76.0723 cm^3
• 极化性: 28.673693 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.0
• LOG S: -2.18
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 2