N-[2-(3-methylpyridin-2-yl)ethyl]-4-pentanamidobenzamide

• ChemBase编号: 474381
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: C(=O)(c1ccc(NC(=O)CCCC)cc1)NCCc1ncccc1C
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1)C(=O)NCCc1ncccc1C
• InChI: InChI=1S/C20H25N3O2/c1-3-4-7-19(24)23-17-10-8-16(9-11-17)20(25)22-14-12-18-15(2)6-5-13-21-18/h5-6,8-11,13H,3-4,7,12,14H2,1-2H3,(H,22,25)(H,23,24)
• InChIKey: WAPUCPWXGVDFBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methylpyridin-2-yl)ethyl]-4-pentanamidobenzamide
• IUPAC传统名: N-[2-(3-methylpyridin-2-yl)ethyl]-4-pentanamidobenzamide
• 别名: N-[2-(3-methylpyridin-2-yl)ethyl]-4-(pentanoylamino)benzamide

理论计算性质

JChem

• Acid pKa: 13.590211
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0824766
• LogD (pH = 7.4): 3.2117038
• Log P: 3.2136524
• 摩尔折射率: 100.3991 cm^3
• 极化性: 37.70418 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.81
• LOG S: -2.77
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 8