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

• ChemBase编号: 361592
• 分子式: C22H29N3O4
• 平均质量: 399.48336
• 单一同位素质量: 399.21580642
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCc1c(OC)cccc1)C(=O)NC(C)(C)C
• Canonical SMILES: COc1ccccc1CNC(=O)c1cn(cc(c1=O)C(=O)NC(C)(C)C)C(C)C
• InChI: InChI=1S/C22H29N3O4/c1-14(2)25-12-16(19(26)17(13-25)21(28)24-22(3,4)5)20(27)23-11-15-9-7-8-10-18(15)29-6/h7-10,12-14H,11H2,1-6H3,(H,23,27)(H,24,28)
• InChIKey: LPNUIQCLNVTXKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.6961155
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0588968
• LogD (pH = 7.4): 2.058897
• Log P: 2.0588973
• 摩尔折射率: 112.5463 cm^3
• 极化性: 42.889812 Å^3
• 极化表面积: 87.74 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: 2
• Log P: 1.29
• LOG S: -5.92
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 5