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

• ChemBase编号: 522562
• 分子式: C29H29N3O3
• 平均质量: 467.55886
• 单一同位素质量: 467.2208918
• SMILES: c1(c(=O)c(cn(c1)CCc1ccccc1)C(=O)NCC)C(=O)N(Cc1c2c(ccc1)cccc2)C
• Canonical SMILES: CCNC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)N(Cc1cccc2c1cccc2)C
• InChI: InChI=1S/C29H29N3O3/c1-3-30-28(34)25-19-32(17-16-21-10-5-4-6-11-21)20-26(27(25)33)29(35)31(2)18-23-14-9-13-22-12-7-8-15-24(22)23/h4-15,19-20H,3,16-18H2,1-2H3,(H,30,34)
• InChIKey: KLDDOBAGGPNJQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.378021
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9723206
• LogD (pH = 7.4): 3.9723208
• Log P: 3.9723208
• 摩尔折射率: 138.5732 cm^3
• 极化性: 53.72544 Å^3
• 极化表面积: 69.72 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: 3.01
• LOG S: -6.09
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 7