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

• ChemBase编号: 375966
• 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)NC(C)(C)C)C(=O)N(Cc1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)CN(C(=O)c1cn(cc(c1=O)C(=O)NC(C)(C)C)C(C)C)C
• InChI: InChI=1S/C23H31N3O4/c1-15(2)26-13-18(21(28)24-23(3,4)5)20(27)19(14-26)22(29)25(6)12-16-9-8-10-17(11-16)30-7/h8-11,13-15H,12H2,1-7H3,(H,24,28)
• InChIKey: ZVSRAVLBZUPTJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.09784
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2825727
• LogD (pH = 7.4): 2.2825732
• Log P: 2.2825732
• 摩尔折射率: 117.443 cm^3
• 极化性: 44.728306 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.2
• LOG S: -4.97
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 5