N'-(3,5-difluorophenyl)-N-methyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}ethanediamide

• ChemBase编号: 571556
• 分子式: C19H16F2N4O3
• 平均质量: 386.3521464
• 单一同位素质量: 386.11904683
• SMILES: n1c(noc1CN(C(=O)C(=O)Nc1cc(cc(c1)F)F)C)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1noc(n1)CN(C(=O)C(=O)Nc1cc(F)cc(c1)F)C
• InChI: InChI=1S/C19H16F2N4O3/c1-11-4-3-5-12(6-11)17-23-16(28-24-17)10-25(2)19(27)18(26)22-15-8-13(20)7-14(21)9-15/h3-9H,10H2,1-2H3,(H,22,26)
• InChIKey: QYGSWSUNUDLBHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(3,5-difluorophenyl)-N-methyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}ethanediamide
• IUPAC传统名: N'-(3,5-difluorophenyl)-N-methyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}ethanediamide
• 别名: N'-(3,5-difluorophenyl)-N-methyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}ethanediamide

理论计算性质

JChem

• Acid pKa: 10.723592
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7140028
• LogD (pH = 7.4): 3.7138064
• Log P: 3.7140052
• 摩尔折射率: 109.7723 cm^3
• 极化性: 36.30243 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.4
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5