4-(4-chlorophenyl)-N-[(2,5-difluorophenyl)methyl]butanamide

• ChemBase编号: 381632
• 分子式: C17H16ClF2NO
• 平均质量: 323.7648464
• 单一同位素质量: 323.08884826
• SMILES: c1(c(ccc(c1)F)F)CNC(=O)CCCc1ccc(Cl)cc1
• Canonical SMILES: O=C(NCc1cc(F)ccc1F)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C17H16ClF2NO/c18-14-6-4-12(5-7-14)2-1-3-17(22)21-11-13-10-15(19)8-9-16(13)20/h4-10H,1-3,11H2,(H,21,22)
• InChIKey: PMEDXQZHALPFAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenyl)-N-[(2,5-difluorophenyl)methyl]butanamide
• IUPAC传统名: 4-(4-chlorophenyl)-N-[(2,5-difluorophenyl)methyl]butanamide
• 别名: 4-(4-chlorophenyl)-N-(2,5-difluorobenzyl)butanamide

理论计算性质

JChem

• Acid pKa: 13.49521
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.5307865
• LogD (pH = 7.4): 4.530786
• Log P: 4.5307865
• 摩尔折射率: 83.1367 cm^3
• 极化性: 31.566828 Å^3
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 4.13
• LOG S: -5.09
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 6