8-chloro-2-methyl-N-[1-(methylcarbamoyl)cyclohexyl]quinoline-4-carboxamide

• ChemBase编号: 590576
• 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)c(Cl)ccc2)NC1(C(=O)NC)CCCCC1
• Canonical SMILES: CNC(=O)C1(CCCCC1)NC(=O)c1cc(C)nc2c1cccc2Cl
• InChI: InChI=1S/C19H22ClN3O2/c1-12-11-14(13-7-6-8-15(20)16(13)22-12)17(24)23-19(18(25)21-2)9-4-3-5-10-19/h6-8,11H,3-5,9-10H2,1-2H3,(H,21,25)(H,23,24)
• InChIKey: UNIINWPWFHNSGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-2-methyl-N-[1-(methylcarbamoyl)cyclohexyl]quinoline-4-carboxamide
• IUPAC传统名: 8-chloro-2-methyl-N-[1-(methylcarbamoyl)cyclohexyl]quinoline-4-carboxamide
• 别名: 8-chloro-2-methyl-N-{1-[(methylamino)carbonyl]cyclohexyl}quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.611818
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8626516
• LogD (pH = 7.4): 2.8627646
• Log P: 2.862766
• 摩尔折射率: 97.2082 cm^3
• 极化性: 38.64259 Å^3
• 极化表面积: 71.09 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: 2.07
• LOG S: -3.59
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 3