N-methyl-N'-(4-methylphenyl)-N-(quinolin-2-ylmethyl)propanediamide

• ChemBase编号: 530766
• 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(Cc1nc2c(cc1)cccc2)C
• Canonical SMILES: O=C(CC(=O)N(Cc1ccc2c(n1)cccc2)C)Nc1ccc(cc1)C
• InChI: InChI=1S/C21H21N3O2/c1-15-7-10-17(11-8-15)23-20(25)13-21(26)24(2)14-18-12-9-16-5-3-4-6-19(16)22-18/h3-12H,13-14H2,1-2H3,(H,23,25)
• InChIKey: RDIDPCMDDOFGCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N'-(4-methylphenyl)-N-(quinolin-2-ylmethyl)propanediamide
• IUPAC传统名: N-methyl-N'-(4-methylphenyl)-N-(quinolin-2-ylmethyl)propanediamide
• 别名: N-methyl-N'-(4-methylphenyl)-N-(quinolin-2-ylmethyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.1581955
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2160397
• LogD (pH = 7.4): 3.2205565
• Log P: 3.2206151
• 摩尔折射率: 101.9336 cm^3
• 极化性: 39.93086 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