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

• ChemBase编号: 841604
• 分子式: C24H31N3O6
• 平均质量: 457.51944
• 单一同位素质量: 457.22128573
• SMILES: c1(c(=O)c(cn(c1)Cc1c(OC)cccc1)C(=O)NCCC(C)C)C(=O)NCCC(=O)OC
• Canonical SMILES: COC(=O)CCNC(=O)c1cn(Cc2ccccc2OC)cc(c1=O)C(=O)NCCC(C)C
• InChI: InChI=1S/C24H31N3O6/c1-16(2)9-11-25-23(30)18-14-27(13-17-7-5-6-8-20(17)32-3)15-19(22(18)29)24(31)26-12-10-21(28)33-4/h5-8,14-16H,9-13H2,1-4H3,(H,25,30)(H,26,31)
• InChIKey: KZEHEFQEUAVJGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-({1-[(2-methoxyphenyl)methyl]-5-[(3-methylbutyl)carbamoyl]-4-oxo-1,4-dihydropyridin-3-yl}formamido)propanoate
• IUPAC传统名: methyl 3-({1-[(2-methoxyphenyl)methyl]-5-[(3-methylbutyl)carbamoyl]-4-oxopyridin-3-yl}formamido)propanoate
• 别名: methyl 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: 14.690439
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7033623
• LogD (pH = 7.4): 1.7033627
• Log P: 1.7033627
• 摩尔折射率: 123.5486 cm^3
• 极化性: 47.375774 Å^3
• 极化表面积: 114.04 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: 2
• Log P: 1.13
• LOG S: -6.19
• 极化表面积: 115.73 Å^2
• 可自由旋转的化学键: 9