N3-(2-methoxyethyl)-N5-[(1R)-1-(3-methoxyphenyl)ethyl]-1-(3-methylbutyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 413918
• 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)CCC(C)C)C(=O)NCCOC)C(=O)N[C@@H](c1cc(OC)ccc1)C
• Canonical SMILES: COCCNC(=O)c1cn(CCC(C)C)cc(c1=O)C(=O)N[C@@H](c1cccc(c1)OC)C
• InChI: InChI=1S/C24H33N3O5/c1-16(2)9-11-27-14-20(23(29)25-10-12-31-4)22(28)21(15-27)24(30)26-17(3)18-7-6-8-19(13-18)32-5/h6-8,13-17H,9-12H2,1-5H3,(H,25,29)(H,26,30)/t17-/m1/s1
• InChIKey: YSHACHQUPPYLKG-QGZVFWFLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.915346
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.212072
• LogD (pH = 7.4): 2.2120721
• Log P: 2.2120721
• 摩尔折射率: 123.4578 cm^3
• 极化性: 47.273666 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: 1.57
• LOG S: -5.2
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 8