N-[3-(cyclohexylcarbamoyl)-2-methylphenyl]-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 500224
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(C(=O)Nc2c(c(C(=O)NC3CCCCC3)ccc2)C)c[nH]c(=O)cc1
• Canonical SMILES: O=c1ccc(c[nH]1)C(=O)Nc1cccc(c1C)C(=O)NC1CCCCC1
• InChI: InChI=1S/C20H23N3O3/c1-13-16(20(26)22-15-6-3-2-4-7-15)8-5-9-17(13)23-19(25)14-10-11-18(24)21-12-14/h5,8-12,15H,2-4,6-7H2,1H3,(H,21,24)(H,22,26)(H,23,25)
• InChIKey: BSRBWMSMZGAUFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(cyclohexylcarbamoyl)-2-methylphenyl]-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[3-(cyclohexylcarbamoyl)-2-methylphenyl]-6-oxo-1H-pyridine-3-carboxamide
• 别名: N-{3-[(cyclohexylamino)carbonyl]-2-methylphenyl}-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.083957
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.2732246
• LogD (pH = 7.4): 2.2731464
• Log P: 2.273226
• 摩尔折射率: 102.3523 cm^3
• 极化性: 37.499058 Å^3
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.88
• LOG S: -2.53
• 极化表面积: 91.06 Å^2
• 可自由旋转的化学键: 4