N-(2,6-dimethylphenyl)-3-[3-(pyridin-3-yl)propanamido]benzamide

• ChemBase编号: 446784
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: N(C(=O)c1cc(NC(=O)CCc2cnccc2)ccc1)c1c(cccc1C)C
• Canonical SMILES: O=C(Nc1cccc(c1)C(=O)Nc1c(C)cccc1C)CCc1cccnc1
• InChI: InChI=1S/C23H23N3O2/c1-16-6-3-7-17(2)22(16)26-23(28)19-9-4-10-20(14-19)25-21(27)12-11-18-8-5-13-24-15-18/h3-10,13-15H,11-12H2,1-2H3,(H,25,27)(H,26,28)
• InChIKey: ITEGKTQBOLLWMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,6-dimethylphenyl)-3-[3-(pyridin-3-yl)propanamido]benzamide
• IUPAC传统名: N-(2,6-dimethylphenyl)-3-[3-(pyridin-3-yl)propanamido]benzamide
• 别名: N-(2,6-dimethylphenyl)-3-[(3-pyridin-3-ylpropanoyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 13.586236
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.2990084
• LogD (pH = 7.4): 4.3895974
• Log P: 4.3909197
• 摩尔折射率: 113.7029 cm^3
• 极化性: 41.884888 Å^3
• 极化表面积: 71.09 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: 2
• Log P: 2.26
• LOG S: -2.55
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 6