N3-(2-methoxyethyl)-N5-[(4-methylphenyl)methyl]-4-oxo-N3-(propan-2-yl)-1-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 503231
• 分子式: C28H34N4O4
• 平均质量: 490.59396
• 单一同位素质量: 490.25800559
• SMILES: c1(c(=O)c(cn(c1)CCc1ncccc1)C(=O)NCc1ccc(cc1)C)C(=O)N(C(C)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1cn(CCc2ccccn2)cc(c1=O)C(=O)NCc1ccc(cc1)C)C(C)C
• InChI: InChI=1S/C28H34N4O4/c1-20(2)32(15-16-36-4)28(35)25-19-31(14-12-23-7-5-6-13-29-23)18-24(26(25)33)27(34)30-17-22-10-8-21(3)9-11-22/h5-11,13,18-20H,12,14-17H2,1-4H3,(H,30,34)
• InChIKey: DQICIVOAXVSYQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-(2-methoxyethyl)-N5-[(4-methylphenyl)methyl]-4-oxo-N3-(propan-2-yl)-1-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-isopropyl-N3-(2-methoxyethyl)-N5-[(4-methylphenyl)methyl]-4-oxo-1-[2-(pyridin-2-yl)ethyl]pyridine-3,5-dicarboxamide
• 别名: N-isopropyl-N-(2-methoxyethyl)-N'-(4-methylbenzyl)-4-oxo-1-[2-(2-pyridinyl)ethyl]-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.9758625
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6455853
• LogD (pH = 7.4): 2.677591
• Log P: 2.678016
• 摩尔折射率: 139.8918 cm^3
• 极化性: 53.28376 Å^3
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.25
• LOG S: -6.01
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 9