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

• ChemBase编号: 594062
• 分子式: C23H31N3O4
• 平均质量: 413.50994
• 单一同位素质量: 413.23145649
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCCc1ccc(cc1)OC)C(=O)NC(C)(C)C
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)c1cn(cc(c1=O)C(=O)NC(C)(C)C)C(C)C
• InChI: InChI=1S/C23H31N3O4/c1-15(2)26-13-18(20(27)19(14-26)22(29)25-23(3,4)5)21(28)24-12-11-16-7-9-17(30-6)10-8-16/h7-10,13-15H,11-12H2,1-6H3,(H,24,28)(H,25,29)
• InChIKey: IJKNVHWTYIPEQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.926599
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.347558
• LogD (pH = 7.4): 2.3475583
• Log P: 2.3475583
• 摩尔折射率: 117.3013 cm^3
• 极化性: 44.730312 Å^3
• 极化表面积: 87.74 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: 4
• 质子供体: 2
• Log P: 1.42
• LOG S: -6.26
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 6