ethyl 3-({1-[(2-methoxyphenyl)methyl]-5-[(3-methylbutyl)carbamoyl]-4-oxo-1,4-dihydropyridin-3-yl}formamido)propanoate

• ChemBase编号: 751733
• 分子式: C25H33N3O6
• 平均质量: 471.54602
• 单一同位素质量: 471.23693579
• SMILES: c1(c(=O)c(cn(c1)Cc1c(OC)cccc1)C(=O)NCCC(C)C)C(=O)NCCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCNC(=O)c1cn(Cc2ccccc2OC)cc(c1=O)C(=O)NCCC(C)C
• InChI: InChI=1S/C25H33N3O6/c1-5-34-22(29)11-13-27-25(32)20-16-28(14-18-8-6-7-9-21(18)33-4)15-19(23(20)30)24(31)26-12-10-17(2)3/h6-9,15-17H,5,10-14H2,1-4H3,(H,26,31)(H,27,32)
• InChIKey: MIVCKSLECFZDSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-({1-[(2-methoxyphenyl)methyl]-5-[(3-methylbutyl)carbamoyl]-4-oxo-1,4-dihydropyridin-3-yl}formamido)propanoate
• IUPAC传统名: ethyl 3-({1-[(2-methoxyphenyl)methyl]-5-[(3-methylbutyl)carbamoyl]-4-oxopyridin-3-yl}formamido)propanoate
• 别名: ethyl N-[(1-(2-methoxybenzyl)-5-{[(3-methylbutyl)amino]carbonyl}-4-oxo-1,4-dihydro-3-pyridinyl)carbonyl]-beta-alaninate

理论计算性质

JChem

• Acid pKa: 14.714863
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.0601704
• LogD (pH = 7.4): 2.0601707
• Log P: 2.0601707
• 摩尔折射率: 128.2972 cm^3
• 极化性: 49.21051 Å^3
• 极化表面积: 114.04 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.66
• LOG S: -6.84
• 极化表面积: 115.73 Å^2
• 可自由旋转的化学键: 9