N-[3-(2-methoxyphenyl)-3-methylpentyl]-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 681713
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: c1(c(=O)n(ccc1)C)C(=O)NCCC(c1c(OC)cccc1)(CC)C
• Canonical SMILES: COc1ccccc1C(CCNC(=O)c1cccn(c1=O)C)(CC)C
• InChI: InChI=1S/C20H26N2O3/c1-5-20(2,16-10-6-7-11-17(16)25-4)12-13-21-18(23)15-9-8-14-22(3)19(15)24/h6-11,14H,5,12-13H2,1-4H3,(H,21,23)
• InChIKey: BZSCMGBVFVQFMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-methoxyphenyl)-3-methylpentyl]-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[3-(2-methoxyphenyl)-3-methylpentyl]-1-methyl-2-oxopyridine-3-carboxamide
• 别名: N-[3-(2-methoxyphenyl)-3-methylpentyl]-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.379042
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.576181
• LogD (pH = 7.4): 2.5761812
• Log P: 2.5761812
• 摩尔折射率: 99.7917 cm^3
• 极化性: 37.988407 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.7
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 7