2-(3-hydroxyphenyl)-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 390734
• 分子式: C21H20N2O3
• 平均质量: 348.3951
• 单一同位素质量: 348.14739251
• SMILES: c1(c(CNC(=O)Cc2cc(O)ccc2)cccn1)Oc1c(C)cccc1
• Canonical SMILES: O=C(Cc1cccc(c1)O)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C21H20N2O3/c1-15-6-2-3-10-19(15)26-21-17(8-5-11-22-21)14-23-20(25)13-16-7-4-9-18(24)12-16/h2-12,24H,13-14H2,1H3,(H,23,25)
• InChIKey: ZJHVUNMDLCLZQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxyphenyl)-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(3-hydroxyphenyl)-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}acetamide
• 别名: 2-(3-hydroxyphenyl)-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 9.438083
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.839014
• LogD (pH = 7.4): 3.8351912
• Log P: 3.839129
• 摩尔折射率: 100.1166 cm^3
• 极化性: 38.451214 Å^3
• 极化表面积: 71.45 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: 4
• 质子供体: 2
• Log P: 2.25
• LOG S: -3.08
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 6