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

• ChemBase编号: 417801
• 分子式: C17H18ClNO3
• 平均质量: 319.78272
• 单一同位素质量: 319.09752112
• SMILES: c1(c(CNC(=O)CCCc2ccc(Cl)cc2)ccc(c1)O)O
• Canonical SMILES: O=C(NCc1ccc(cc1O)O)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C17H18ClNO3/c18-14-7-4-12(5-8-14)2-1-3-17(22)19-11-13-6-9-15(20)10-16(13)21/h4-10,20-21H,1-3,11H2,(H,19,22)
• InChIKey: JMSLWNRTMXPWAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.071886
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.6381364
• LogD (pH = 7.4): 3.629156
• Log P: 3.638252
• 摩尔折射率: 86.6657 cm^3
• 极化性: 33.414085 Å^3
• 极化表面积: 69.56 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: 3
• 质子供体: 3
• Log P: 2.5
• LOG S: -3.09
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6