N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-N'-(4-methylphenyl)propanediamide

• ChemBase编号: 367057
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(c(nc(cc1C)C)OC)CNC(=O)CC(=O)Nc1ccc(cc1)C
• Canonical SMILES: COc1nc(C)cc(c1CNC(=O)CC(=O)Nc1ccc(cc1)C)C
• InChI: InChI=1S/C19H23N3O3/c1-12-5-7-15(8-6-12)22-18(24)10-17(23)20-11-16-13(2)9-14(3)21-19(16)25-4/h5-9H,10-11H2,1-4H3,(H,20,23)(H,22,24)
• InChIKey: UEKPYFAVCBSFMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-N'-(4-methylphenyl)propanediamide
• IUPAC传统名: N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-N'-(4-methylphenyl)propanediamide
• 别名: N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-N'-(4-methylphenyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.201049
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5951865
• LogD (pH = 7.4): 2.6213727
• Log P: 2.621718
• 摩尔折射率: 97.8903 cm^3
• 极化性: 36.612064 Å^3
• 极化表面积: 80.32 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: 4
• 质子供体: 2
• Log P: 2.86
• LOG S: -4.13
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 6