1-methyl-N-{2-[2-(3-methylbutoxy)phenyl]ethyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 576547
• 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)NCCc1c(OCCC(C)C)cccc1
• Canonical SMILES: CC(CCOc1ccccc1CCNC(=O)c1cccn(c1=O)C)C
• InChI: InChI=1S/C20H26N2O3/c1-15(2)11-14-25-18-9-5-4-7-16(18)10-12-21-19(23)17-8-6-13-22(3)20(17)24/h4-9,13,15H,10-12,14H2,1-3H3,(H,21,23)
• InChIKey: DUVCRHIRHXZFNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{2-[2-(3-methylbutoxy)phenyl]ethyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-methyl-N-{2-[2-(3-methylbutoxy)phenyl]ethyl}-2-oxopyridine-3-carboxamide
• 别名: 1-methyl-N-{2-[2-(3-methylbutoxy)phenyl]ethyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.37168
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7108955
• LogD (pH = 7.4): 2.7108958
• Log P: 2.7108958
• 摩尔折射率: 99.9882 cm^3
• 极化性: 37.98894 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 2.51
• LOG S: -3.84
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 8