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

• ChemBase编号: 356052
• 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)NCC)C(=O)NCc1c2c(ccc1)cccc2
• Canonical SMILES: CCNC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)NCc1cccc2c1cccc2
• InChI: InChI=1S/C28H27N3O3/c1-2-29-27(33)24-18-31(16-15-20-9-4-3-5-10-20)19-25(26(24)32)28(34)30-17-22-13-8-12-21-11-6-7-14-23(21)22/h3-14,18-19H,2,15-17H2,1H3,(H,29,33)(H,30,34)
• InChIKey: YHVXSMGXVOFSRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.011004
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.7486446
• LogD (pH = 7.4): 3.7486448
• Log P: 3.7486448
• 摩尔折射率: 133.6765 cm^3
• 极化性: 51.880302 Å^3
• 极化表面积: 78.51 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: 2
• Log P: 3.09
• LOG S: -7.93
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 7