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

• ChemBase编号: 509142
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: C(=O)(c1c(c(O)ccc1)C)Nc1ccc(NC(=O)CCCC)cc1
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1)NC(=O)c1cccc(c1C)O
• InChI: InChI=1S/C19H22N2O3/c1-3-4-8-18(23)20-14-9-11-15(12-10-14)21-19(24)16-6-5-7-17(22)13(16)2/h5-7,9-12,22H,3-4,8H2,1-2H3,(H,20,23)(H,21,24)
• InChIKey: NJIDMPJODKUXNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.233021
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 4.1022906
• LogD (pH = 7.4): 4.096076
• Log P: 4.1023703
• 摩尔折射率: 97.3055 cm^3
• 极化性: 35.707905 Å^3
• 极化表面积: 78.43 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: 3
• 质子供体: 3
• Log P: 3.04
• LOG S: -3.59
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6