N,4-dimethyl-4-[(2,3,6-trimethylquinolin-4-yl)formamido]pentanamide

• ChemBase编号: 627037
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: C(=O)(c1c2c(nc(c1C)C)ccc(c2)C)NC(CCC(=O)NC)(C)C
• Canonical SMILES: CNC(=O)CCC(NC(=O)c1c(C)c(C)nc2c1cc(C)cc2)(C)C
• InChI: InChI=1S/C20H27N3O2/c1-12-7-8-16-15(11-12)18(13(2)14(3)22-16)19(25)23-20(4,5)10-9-17(24)21-6/h7-8,11H,9-10H2,1-6H3,(H,21,24)(H,23,25)
• InChIKey: GHKJOVNHZDYRLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-4-[(2,3,6-trimethylquinolin-4-yl)formamido]pentanamide
• IUPAC传统名: N,4-dimethyl-4-[(2,3,6-trimethylquinolin-4-yl)formamido]pentanamide
• 别名: N-[1,1-dimethyl-4-(methylamino)-4-oxobutyl]-2,3,6-trimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.416885
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4680183
• LogD (pH = 7.4): 2.4808066
• Log P: 2.4809723
• 摩尔折射率: 99.9432 cm^3
• 极化性: 39.17419 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.29
• LOG S: -3.65
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 5