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

• ChemBase编号: 631360
• 分子式: C17H18ClN3O2
• 平均质量: 331.79672
• 单一同位素质量: 331.10875451
• SMILES: C(=O)(c1c2c(nc(c1)C)cc(cc2)Cl)NC1(C(=O)N)CCCC1
• Canonical SMILES: Clc1ccc2c(c1)nc(cc2C(=O)NC1(CCCC1)C(=O)N)C
• InChI: InChI=1S/C17H18ClN3O2/c1-10-8-13(12-5-4-11(18)9-14(12)20-10)15(22)21-17(16(19)23)6-2-3-7-17/h4-5,8-9H,2-3,6-7H2,1H3,(H2,19,23)(H,21,22)
• InChIKey: KPCLATMAKOONRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.802467
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1939306
• LogD (pH = 7.4): 2.194514
• Log P: 2.1945214
• 摩尔折射率: 87.7105 cm^3
• 极化性: 34.94245 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: 1.83
• LOG S: -3.18
• 极化表面积: 85.08 Å^2
• 可自由旋转的化学键: 3