N3-[(3,4-difluorophenyl)methyl]-N5-(2-methoxyethyl)-1-(3-methylbutyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 425802
• 分子式: C22H27F2N3O4
• 平均质量: 435.4642864
• 单一同位素质量: 435.1969628
• SMILES: c1(c(=O)c(cn(c1)CCC(C)C)C(=O)NCCOC)C(=O)NCc1cc(c(cc1)F)F
• Canonical SMILES: COCCNC(=O)c1cn(CCC(C)C)cc(c1=O)C(=O)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C22H27F2N3O4/c1-14(2)6-8-27-12-16(21(29)25-7-9-31-3)20(28)17(13-27)22(30)26-11-15-4-5-18(23)19(24)10-15/h4-5,10,12-14H,6-9,11H2,1-3H3,(H,25,29)(H,26,30)
• InChIKey: UKXHWYQUTWLXRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.776906
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2385721
• LogD (pH = 7.4): 2.2385721
• Log P: 2.2385724
• 摩尔折射率: 113.0086 cm^3
• 极化性: 42.341896 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.56
• LOG S: -6.05
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 8