4-[(6-ethyl-2-methylquinolin-4-yl)formamido]-N,4-dimethylpentanamide

• ChemBase编号: 456212
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: C(=O)(c1c2c(nc(c1)C)ccc(c2)CC)NC(CCC(=O)NC)(C)C
• Canonical SMILES: CNC(=O)CCC(NC(=O)c1cc(C)nc2c1cc(CC)cc2)(C)C
• InChI: InChI=1S/C20H27N3O2/c1-6-14-7-8-17-15(12-14)16(11-13(2)22-17)19(25)23-20(3,4)10-9-18(24)21-5/h7-8,11-12H,6,9-10H2,1-5H3,(H,21,24)(H,23,25)
• InChIKey: RLKQJRCUGRXZMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(6-ethyl-2-methylquinolin-4-yl)formamido]-N,4-dimethylpentanamide
• IUPAC传统名: 4-[(6-ethyl-2-methylquinolin-4-yl)formamido]-N,4-dimethylpentanamide
• 别名: N-[1,1-dimethyl-4-(methylamino)-4-oxobutyl]-6-ethyl-2-methyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.199306
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.406757
• LogD (pH = 7.4): 2.4120514
• Log P: 2.4121194
• 摩尔折射率: 99.503 cm^3
• 极化性: 39.252586 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.36
• LOG S: -3.71
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 6