N-[(2,5-difluorophenyl)methyl]-N'-(2-methylphenyl)propanediamide

• ChemBase编号: 613875
• 分子式: C17H16F2N2O2
• 平均质量: 318.3179464
• 单一同位素质量: 318.1179842
• SMILES: C(=O)(Nc1c(C)cccc1)CC(=O)NCc1c(ccc(c1)F)F
• Canonical SMILES: O=C(CC(=O)Nc1ccccc1C)NCc1cc(F)ccc1F
• InChI: InChI=1S/C17H16F2N2O2/c1-11-4-2-3-5-15(11)21-17(23)9-16(22)20-10-12-8-13(18)6-7-14(12)19/h2-8H,9-10H2,1H3,(H,20,22)(H,21,23)
• InChIKey: OMMUNYUNWKHYBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,5-difluorophenyl)methyl]-N'-(2-methylphenyl)propanediamide
• IUPAC传统名: N-[(2,5-difluorophenyl)methyl]-N'-(2-methylphenyl)propanediamide
• 别名: N-(2,5-difluorobenzyl)-N'-(2-methylphenyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.102939
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.0432165
• LogD (pH = 7.4): 3.0432155
• Log P: 3.0432165
• 摩尔折射率: 84.0706 cm^3
• 极化性: 30.844664 Å^3
• 极化表面积: 58.2 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: 2
• 质子供体: 2
• Log P: 2.23
• LOG S: -3.42
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 5