2-(3-chloro-4-hydroxyphenyl)-N-[3-(pyridin-4-yl)propyl]acetamide

• ChemBase编号: 346563
• 分子式: C16H17ClN2O2
• 平均质量: 304.77138
• 单一同位素质量: 304.09785547
• SMILES: c1(c(ccc(c1)CC(=O)NCCCc1ccncc1)O)Cl
• Canonical SMILES: O=C(Cc1ccc(c(c1)Cl)O)NCCCc1ccncc1
• InChI: InChI=1S/C16H17ClN2O2/c17-14-10-13(3-4-15(14)20)11-16(21)19-7-1-2-12-5-8-18-9-6-12/h3-6,8-10,20H,1-2,7,11H2,(H,19,21)
• InChIKey: UPIAJKABANMMDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-4-hydroxyphenyl)-N-[3-(pyridin-4-yl)propyl]acetamide
• IUPAC传统名: 2-(3-chloro-4-hydroxyphenyl)-N-[3-(pyridin-4-yl)propyl]acetamide
• 别名: 2-(3-chloro-4-hydroxyphenyl)-N-(3-pyridin-4-ylpropyl)acetamide

理论计算性质

JChem

• Acid pKa: 7.9338303
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4499497
• LogD (pH = 7.4): 2.4558
• Log P: 2.5682375
• 摩尔折射率: 82.6819 cm^3
• 极化性: 31.93022 Å^3
• 极化表面积: 62.22 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: 2
• Log P: 1.49
• LOG S: -0.82
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 6