N3-[2-(3-chlorophenyl)ethyl]-N5-[(2-fluorophenyl)methyl]-1-(2-methoxyethyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 687922
• 分子式: C25H25ClFN3O4
• 平均质量: 485.9351032
• 单一同位素质量: 485.1517622
• SMILES: c1(c(=O)c(cn(c1)CCOC)C(=O)NCCc1cc(Cl)ccc1)C(=O)NCc1c(F)cccc1
• Canonical SMILES: COCCn1cc(C(=O)NCCc2cccc(c2)Cl)c(=O)c(c1)C(=O)NCc1ccccc1F
• InChI: InChI=1S/C25H25ClFN3O4/c1-34-12-11-30-15-20(24(32)28-10-9-17-5-4-7-19(26)13-17)23(31)21(16-30)25(33)29-14-18-6-2-3-8-22(18)27/h2-8,13,15-16H,9-12,14H2,1H3,(H,28,32)(H,29,33)
• InChIKey: PQCCOGDDRUWBSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.825999
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.102131
• LogD (pH = 7.4): 3.1021311
• Log P: 3.1021311
• 摩尔折射率: 128.5424 cm^3
• 极化性: 48.55249 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: 2.03
• LOG S: -7.56
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 9