1-[(2-methoxyphenyl)methyl]-N3-(3-methoxypropyl)-N5-(3-methylbutyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 386004
• 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)Cc1c(OC)cccc1)C(=O)NCCC(C)C)C(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)c1cn(Cc2ccccc2OC)cc(c1=O)C(=O)NCCC(C)C
• InChI: InChI=1S/C24H33N3O5/c1-17(2)10-12-26-24(30)20-16-27(14-18-8-5-6-9-21(18)32-4)15-19(22(20)28)23(29)25-11-7-13-31-3/h5-6,8-9,15-17H,7,10-14H2,1-4H3,(H,25,29)(H,26,30)
• InChIKey: ZSYCUIDGTHOHKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.8286915
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8554565
• LogD (pH = 7.4): 1.8554568
• Log P: 1.8554568
• 摩尔折射率: 123.9044 cm^3
• 极化性: 47.274235 Å^3
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.17
• LOG S: -5.84
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 9