N-[2-(2-methoxynaphthalen-1-yl)ethyl]-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 394879
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)NCCc1c2c(ccc1OC)cccc2
• Canonical SMILES: COc1ccc2c(c1CCNC(=O)c1ccc([nH]c1=O)C(C)C)cccc2
• InChI: InChI=1S/C22H24N2O3/c1-14(2)19-10-9-18(22(26)24-19)21(25)23-13-12-17-16-7-5-4-6-15(16)8-11-20(17)27-3/h4-11,14H,12-13H2,1-3H3,(H,23,25)(H,24,26)
• InChIKey: LUOUCKZPPWDLGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methoxynaphthalen-1-yl)ethyl]-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-isopropyl-N-[2-(2-methoxynaphthalen-1-yl)ethyl]-2-oxo-1H-pyridine-3-carboxamide
• 别名: 6-isopropyl-N-[2-(2-methoxy-1-naphthyl)ethyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.694681
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9553437
• LogD (pH = 7.4): 2.955151
• Log P: 2.955346
• 摩尔折射率: 107.9342 cm^3
• 极化性: 41.82264 Å^3
• 极化表面积: 67.43 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: 2.92
• LOG S: -4.35
• 极化表面积: 71.19 Å^2
• 可自由旋转的化学键: 6