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

• ChemBase编号: 579062
• 分子式: C16H18ClN3O
• 平均质量: 303.78662
• 单一同位素质量: 303.11383989
• SMILES: c12c([nH]c(n1)Cc1c(Cl)cccc1)CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)Cc1ccccc1Cl)(C)C
• InChI: InChI=1S/C16H18ClN3O/c1-16(2)8-12-14(15(21)18-9-16)20-13(19-12)7-10-5-3-4-6-11(10)17/h3-6H,7-9H2,1-2H3,(H,18,21)(H,19,20)
• InChIKey: FFTPCJZWKPSGTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.578523
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.8623042
• LogD (pH = 7.4): 2.8653288
• Log P: 2.867916
• 摩尔折射率: 83.3951 cm^3
• 极化性: 31.693441 Å^3
• 极化表面积: 57.78 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: 2
• 质子供体: 2
• Log P: 3.36
• LOG S: -4.28
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 2