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

• ChemBase编号: 465367
• 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)NC(COC)C
• Canonical SMILES: COCC(NC(=O)c1cn(cc(c1=O)C(=O)NCCC(C)C)Cc1ccccc1OC)C
• InChI: InChI=1S/C24H33N3O5/c1-16(2)10-11-25-23(29)19-13-27(12-18-8-6-7-9-21(18)32-5)14-20(22(19)28)24(30)26-17(3)15-31-4/h6-9,13-14,16-17H,10-12,15H2,1-5H3,(H,25,29)(H,26,30)
• InChIKey: MRDMRWFBRUQEQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.013361
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.2120717
• LogD (pH = 7.4): 2.2120721
• Log P: 2.2120721
• 摩尔折射率: 123.4578 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: 11
• 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: -5.77
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 8