N-[2-methyl-1-(pyridin-3-yl)propyl]-4-pentanamidobenzamide

• ChemBase编号: 746452
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N(C(=O)c1ccc(NC(=O)CCCC)cc1)C(c1cnccc1)C(C)C
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1)C(=O)NC(c1cccnc1)C(C)C
• InChI: InChI=1S/C21H27N3O2/c1-4-5-8-19(25)23-18-11-9-16(10-12-18)21(26)24-20(15(2)3)17-7-6-13-22-14-17/h6-7,9-15,20H,4-5,8H2,1-3H3,(H,23,25)(H,24,26)
• InChIKey: NQRUNNZSMQXYPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-1-(pyridin-3-yl)propyl]-4-pentanamidobenzamide
• IUPAC传统名: N-[2-methyl-1-(pyridin-3-yl)propyl]-4-pentanamidobenzamide
• 别名: N-(2-methyl-1-pyridin-3-ylpropyl)-4-(pentanoylamino)benzamide

理论计算性质

JChem

• Acid pKa: 13.58743
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6172574
• LogD (pH = 7.4): 3.6848638
• Log P: 3.6858168
• 摩尔折射率: 104.5951 cm^3
• 极化性: 39.620308 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: 3.47
• LOG S: -3.44
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 8