N'-(2-ethoxyphenyl)-N-[(4-hydroxy-3,5-dimethylpyridin-2-yl)methyl]propanediamide

• ChemBase编号: 829805
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(c(c(cnc1CNC(=O)CC(=O)Nc1c(OCC)cccc1)C)O)C
• Canonical SMILES: CCOc1ccccc1NC(=O)CC(=O)NCc1ncc(c(c1C)O)C
• InChI: InChI=1S/C19H23N3O4/c1-4-26-16-8-6-5-7-14(16)22-18(24)9-17(23)21-11-15-13(3)19(25)12(2)10-20-15/h5-8,10H,4,9,11H2,1-3H3,(H,20,25)(H,21,23)(H,22,24)
• InChIKey: ZGHZSNCKGKCENV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2-ethoxyphenyl)-N-[(4-hydroxy-3,5-dimethylpyridin-2-yl)methyl]propanediamide
• IUPAC传统名: N'-(2-ethoxyphenyl)-N-[(4-hydroxy-3,5-dimethylpyridin-2-yl)methyl]propanediamide
• 别名: N-(2-ethoxyphenyl)-N'-[(4-hydroxy-3,5-dimethylpyridin-2-yl)methyl]malonamide

理论计算性质

JChem

• Acid pKa: 10.773883
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.0275364
• LogD (pH = 7.4): 2.0303853
• Log P: 2.0306048
• 摩尔折射率: 99.1926 cm^3
• 极化性: 37.31052 Å^3
• 极化表面积: 100.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.74
• LOG S: -3.29
• 极化表面积: 100.55 Å^2
• 可自由旋转的化学键: 7