N-methyl-N'-(4-methylphenyl)-N-(quinolin-3-ylmethyl)propanediamide

• ChemBase编号: 841913
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: C(=O)(CC(=O)Nc1ccc(cc1)C)N(Cc1cc2c(nc1)cccc2)C
• Canonical SMILES: O=C(CC(=O)N(Cc1cnc2c(c1)cccc2)C)Nc1ccc(cc1)C
• InChI: InChI=1S/C21H21N3O2/c1-15-7-9-18(10-8-15)23-20(25)12-21(26)24(2)14-16-11-17-5-3-4-6-19(17)22-13-16/h3-11,13H,12,14H2,1-2H3,(H,23,25)
• InChIKey: AMGXJDRUZYGJLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N'-(4-methylphenyl)-N-(quinolin-3-ylmethyl)propanediamide
• IUPAC传统名: N-methyl-N'-(4-methylphenyl)-N-(quinolin-3-ylmethyl)propanediamide
• 别名: N-methyl-N'-(4-methylphenyl)-N-(quinolin-3-ylmethyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.162656
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1198268
• LogD (pH = 7.4): 3.1388934
• Log P: 3.1391432
• 摩尔折射率: 102.4558 cm^3
• 极化性: 39.93005 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 2.73
• LOG S: -4.07
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5