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

• ChemBase编号: 388834
• 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)N(CC(=O)OCC)C
• Canonical SMILES: CCOC(=O)CN(C(=O)c1cn(Cc2ccccc2OC)cc(c1=O)C(=O)NCCC(C)C)C
• InChI: InChI=1S/C25H33N3O6/c1-6-34-22(29)16-27(4)25(32)20-15-28(13-18-9-7-8-10-21(18)33-5)14-19(23(20)30)24(31)26-12-11-17(2)3/h7-10,14-15,17H,6,11-13,16H2,1-5H3,(H,26,31)
• InChIKey: NLPZDKPQQLEXAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.044986
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0468338
• LogD (pH = 7.4): 2.046834
• Log P: 2.046834
• 摩尔折射率: 128.4945 cm^3
• 极化性: 49.21051 Å^3
• 极化表面积: 105.25 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: 6
• 质子供体: 1
• Log P: 1.35
• LOG S: -5.87
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 8