N3-tert-butyl-N5-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 859164
• 分子式: C24H33N3O5
• 平均质量: 443.53592
• 单一同位素质量: 443.24202117
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCCc1cc(c(cc1)OC)OC)C(=O)NC(C)(C)C
• Canonical SMILES: COc1cc(CCNC(=O)c2cn(cc(c2=O)C(=O)NC(C)(C)C)C(C)C)ccc1OC
• InChI: InChI=1S/C24H33N3O5/c1-15(2)27-13-17(21(28)18(14-27)23(30)26-24(3,4)5)22(29)25-11-10-16-8-9-19(31-6)20(12-16)32-7/h8-9,12-15H,10-11H2,1-7H3,(H,25,29)(H,26,30)
• InChIKey: XVGHERSBOZOJFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-tert-butyl-N5-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-tert-butyl-N5-[2-(3,4-dimethoxyphenyl)ethyl]-1-isopropyl-4-oxopyridine-3,5-dicarboxamide
• 别名: N-(tert-butyl)-N'-[2-(3,4-dimethoxyphenyl)ethyl]-1-isopropyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.854529
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1898866
• LogD (pH = 7.4): 2.189887
• Log P: 2.189887
• 摩尔折射率: 123.7645 cm^3
• 极化性: 47.261272 Å^3
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.16
• LOG S: -6.13
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 6