1-methyl-N-[1-(methylcarbamoyl)cyclohexyl]-2-oxo-1,2-dihydroquinoline-3-carboxamide

• ChemBase编号: 567791
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)C(=O)NC1(C(=O)NC)CCCCC1
• Canonical SMILES: CNC(=O)C1(CCCCC1)NC(=O)c1cc2ccccc2n(c1=O)C
• InChI: InChI=1S/C19H23N3O3/c1-20-18(25)19(10-6-3-7-11-19)21-16(23)14-12-13-8-4-5-9-15(13)22(2)17(14)24/h4-5,8-9,12H,3,6-7,10-11H2,1-2H3,(H,20,25)(H,21,23)
• InChIKey: RNALROCFVNEMBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[1-(methylcarbamoyl)cyclohexyl]-2-oxo-1,2-dihydroquinoline-3-carboxamide
• IUPAC传统名: 1-methyl-N-[1-(methylcarbamoyl)cyclohexyl]-2-oxoquinoline-3-carboxamide
• 别名: 1-methyl-N-{1-[(methylamino)carbonyl]cyclohexyl}-2-oxo-1,2-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.205388
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3873192
• LogD (pH = 7.4): 1.3873134
• Log P: 1.3873194
• 摩尔折射率: 95.0458 cm^3
• 极化性: 36.263813 Å^3
• 极化表面积: 78.51 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: 0.94
• LOG S: -2.49
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 3