4-hydroxy-3-methoxy-N-(5-methyl-2-pentanamidophenyl)benzamide

• ChemBase编号: 416458
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: C(=O)(Nc1c(NC(=O)CCCC)ccc(c1)C)c1cc(c(cc1)O)OC
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1NC(=O)c1ccc(c(c1)OC)O)C
• InChI: InChI=1S/C20H24N2O4/c1-4-5-6-19(24)21-15-9-7-13(2)11-16(15)22-20(25)14-8-10-17(23)18(12-14)26-3/h7-12,23H,4-6H2,1-3H3,(H,21,24)(H,22,25)
• InChIKey: RBNHBGBBMAEQMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-3-methoxy-N-(5-methyl-2-pentanamidophenyl)benzamide
• IUPAC传统名: 4-hydroxy-3-methoxy-N-(5-methyl-2-pentanamidophenyl)benzamide
• 别名: 4-hydroxy-3-methoxy-N-[5-methyl-2-(pentanoylamino)phenyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.095368
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.9445896
• LogD (pH = 7.4): 3.9360938
• Log P: 3.944699
• 摩尔折射率: 103.7687 cm^3
• 极化性: 38.23261 Å^3
• 极化表面积: 87.66 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: 4
• 质子供体: 3
• Log P: 3.03
• LOG S: -4.39
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 7