N3-methyl-N5-[1-(naphthalen-1-yl)ethyl]-4-oxo-1-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 701294
• 分子式: C28H27N3O3
• 平均质量: 453.53228
• 单一同位素质量: 453.20524174
• SMILES: c1(c(=O)c(cn(c1)CCc1ccccc1)C(=O)NC)C(=O)NC(c1c2c(ccc1)cccc2)C
• Canonical SMILES: CNC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)NC(c1cccc2c1cccc2)C
• InChI: InChI=1S/C28H27N3O3/c1-19(22-14-8-12-21-11-6-7-13-23(21)22)30-28(34)25-18-31(16-15-20-9-4-3-5-10-20)17-24(26(25)32)27(33)29-2/h3-14,17-19H,15-16H2,1-2H3,(H,29,33)(H,30,34)
• InChIKey: ZTUGKGXEEKQWRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-methyl-N5-[1-(naphthalen-1-yl)ethyl]-4-oxo-1-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-methyl-N5-[1-(naphthalen-1-yl)ethyl]-4-oxo-1-(2-phenylethyl)pyridine-3,5-dicarboxamide
• 别名: N-methyl-N'-[1-(1-naphthyl)ethyl]-4-oxo-1-(2-phenylethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.170709
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.8084116
• LogD (pH = 7.4): 3.8084118
• Log P: 3.8084118
• 摩尔折射率: 133.3467 cm^3
• 极化性: 51.87996 Å^3
• 极化表面积: 78.51 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: 2
• Log P: 2.87
• LOG S: -7.75
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 7