N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-N'-(2-methylphenyl)propanediamide

• ChemBase编号: 435906
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: C(=O)(CC(=O)Nc1c(C)cccc1)N(Cc1ncc(cc1)CC)C
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)CC(=O)Nc1ccccc1C)C
• InChI: InChI=1S/C19H23N3O2/c1-4-15-9-10-16(20-12-15)13-22(3)19(24)11-18(23)21-17-8-6-5-7-14(17)2/h5-10,12H,4,11,13H2,1-3H3,(H,21,23)
• InChIKey: QPACPYLWUYMMLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-N'-(2-methylphenyl)propanediamide
• IUPAC传统名: N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-N'-(2-methylphenyl)propanediamide
• 别名: N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-N'-(2-methylphenyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.132041
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7544117
• LogD (pH = 7.4): 2.802624
• Log P: 2.8032782
• 摩尔折射率: 95.4976 cm^3
• 极化性: 36.003475 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 1.72
• LOG S: -1.75
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6