N-(1-carbamoylcycloheptyl)-7-chloro-2-methylquinoline-4-carboxamide

• ChemBase编号: 677510
• 分子式: C19H22ClN3O2
• 平均质量: 359.84988
• 单一同位素质量: 359.14005464
• SMILES: C(=O)(c1c2c(nc(c1)C)cc(cc2)Cl)NC1(C(=O)N)CCCCCC1
• Canonical SMILES: Clc1ccc2c(c1)nc(cc2C(=O)NC1(CCCCCC1)C(=O)N)C
• InChI: InChI=1S/C19H22ClN3O2/c1-12-10-15(14-7-6-13(20)11-16(14)22-12)17(24)23-19(18(21)25)8-4-2-3-5-9-19/h6-7,10-11H,2-5,8-9H2,1H3,(H2,21,25)(H,23,24)
• InChIKey: ARKMSILUHYSSMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-carbamoylcycloheptyl)-7-chloro-2-methylquinoline-4-carboxamide
• IUPAC传统名: N-(1-carbamoylcycloheptyl)-7-chloro-2-methylquinoline-4-carboxamide
• 别名: N-[1-(aminocarbonyl)cycloheptyl]-7-chloro-2-methylquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.874176
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.083068
• LogD (pH = 7.4): 3.0836513
• Log P: 3.0836587
• 摩尔折射率: 96.9125 cm^3
• 极化性: 38.62118 Å^3
• 极化表面积: 85.08 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: 2.96
• LOG S: -4.35
• 极化表面积: 85.08 Å^2
• 可自由旋转的化学键: 3