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

• ChemBase编号: 700564
• 分子式: C18H20ClN3O
• 平均质量: 329.8239
• 单一同位素质量: 329.12948996
• SMILES: c12nc(C3(CC3)c3ccc(cc3)Cl)[nH]c1CC(CNC2=O)(C)C
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)c1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C18H20ClN3O/c1-17(2)9-13-14(15(23)20-10-17)22-16(21-13)18(7-8-18)11-3-5-12(19)6-4-11/h3-6H,7-10H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: QVIUBIZHOPYOSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.327686
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.4999092
• LogD (pH = 7.4): 3.498679
• Log P: 3.503191
• 摩尔折射率: 101.1628 cm^3
• 极化性: 34.63957 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: 3.79
• LOG S: -4.84
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 2