N-[(4-hydroxy-3,5-dimethylpyridin-2-yl)methyl]-3-propanamidobenzamide

• ChemBase编号: 693456
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(c(c(cnc1CNC(=O)c1cc(NC(=O)CC)ccc1)C)O)C
• Canonical SMILES: CCC(=O)Nc1cccc(c1)C(=O)NCc1ncc(c(c1C)O)C
• InChI: InChI=1S/C18H21N3O3/c1-4-16(22)21-14-7-5-6-13(8-14)18(24)20-10-15-12(3)17(23)11(2)9-19-15/h5-9H,4,10H2,1-3H3,(H,19,23)(H,20,24)(H,21,22)
• InChIKey: OQWYFPHVIJIGOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxy-3,5-dimethylpyridin-2-yl)methyl]-3-propanamidobenzamide
• IUPAC传统名: N-[(4-hydroxy-3,5-dimethylpyridin-2-yl)methyl]-3-propanamidobenzamide
• 别名: N-[(4-hydroxy-3,5-dimethylpyridin-2-yl)methyl]-3-(propionylamino)benzamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 10.792089
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.2942915
• LogD (pH = 7.4): 2.297146
• Log P: 2.2973585
• 摩尔折射率: 93.5198 cm^3
• 极化性: 34.560722 Å^3
• 极化表面积: 91.32 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.31
• LOG S: -3.56
• 极化表面积: 91.32 Å^2
• 可自由旋转的化学键: 5