N-methyl-N'-(4-methylphenyl)-N-[(3-methylpyridin-2-yl)methyl]propanediamide

• ChemBase编号: 364035
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: C(=O)(CC(=O)Nc1ccc(cc1)C)N(Cc1ncccc1C)C
• Canonical SMILES: O=C(CC(=O)N(Cc1ncccc1C)C)Nc1ccc(cc1)C
• InChI: InChI=1S/C18H21N3O2/c1-13-6-8-15(9-7-13)20-17(22)11-18(23)21(3)12-16-14(2)5-4-10-19-16/h4-10H,11-12H2,1-3H3,(H,20,22)
• InChIKey: NZNHVKVYDJBMTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N'-(4-methylphenyl)-N-[(3-methylpyridin-2-yl)methyl]propanediamide
• IUPAC传统名: N-methyl-N'-(4-methylphenyl)-N-[(3-methylpyridin-2-yl)methyl]propanediamide
• 别名: N-methyl-N'-(4-methylphenyl)-N-[(3-methylpyridin-2-yl)methyl]malonamide

理论计算性质

JChem

• Acid pKa: 13.158167
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3016262
• LogD (pH = 7.4): 2.3579376
• Log P: 2.3587096
• 摩尔折射率: 90.8966 cm^3
• 极化性: 34.162006 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: 1.56
• LOG S: -1.5
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5