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

• ChemBase编号: 331708
• 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)NCC(C)C)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1cn(cc(c1=O)C(=O)NCC(C)C)C(C)C
• InChI: InChI=1S/C22H29N3O4/c1-14(2)10-23-21(27)18-12-25(15(3)4)13-19(20(18)26)22(28)24-11-16-6-8-17(29-5)9-7-16/h6-9,12-15H,10-11H2,1-5H3,(H,23,27)(H,24,28)
• InChIKey: FVHMBLKVUVHRMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.885976
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2492402
• LogD (pH = 7.4): 2.2492406
• Log P: 2.2492406
• 摩尔折射率: 112.4849 cm^3
• 极化性: 42.889576 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: 1.51
• LOG S: -5.68
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 5