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

• ChemBase编号: 615867
• 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)NCc1cc(F)ccc1
• Canonical SMILES: COCCn1cc(C(=O)NCCc2cccc(c2)Cl)c(=O)c(c1)C(=O)NCc1cccc(c1)F
• InChI: InChI=1S/C25H25ClFN3O4/c1-34-11-10-30-15-21(24(32)28-9-8-17-4-2-6-19(26)12-17)23(31)22(16-30)25(33)29-14-18-5-3-7-20(27)13-18/h2-7,12-13,15-16H,8-11,14H2,1H3,(H,28,32)(H,29,33)
• InChIKey: ONJAXUHZZQJGLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.956309
• 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: 48.55262 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: -7.7
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 9