2-(3-chloro-4-hydroxyphenyl)-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)acetamide

• ChemBase编号: 766710
• 分子式: C20H18ClN3O3
• 平均质量: 383.82822
• 单一同位素质量: 383.10366913
• SMILES: c1(c(CNC(=O)Cc2cc(c(cc2)O)Cl)cccn1)Oc1cnc(cc1)C
• Canonical SMILES: O=C(Cc1ccc(c(c1)Cl)O)NCc1cccnc1Oc1ccc(nc1)C
• InChI: InChI=1S/C20H18ClN3O3/c1-13-4-6-16(12-23-13)27-20-15(3-2-8-22-20)11-24-19(26)10-14-5-7-18(25)17(21)9-14/h2-9,12,25H,10-11H2,1H3,(H,24,26)
• InChIKey: TULBQZLVEQOIKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-4-hydroxyphenyl)-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)acetamide
• IUPAC传统名: 2-(3-chloro-4-hydroxyphenyl)-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)acetamide
• 别名: 2-(3-chloro-4-hydroxyphenyl)-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 7.933883
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7048776
• LogD (pH = 7.4): 2.7307057
• Log P: 2.84345
• 摩尔折射率: 102.3148 cm^3
• 极化性: 39.45571 Å^3
• 极化表面积: 84.34 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: 5
• 质子供体: 2
• Log P: 1.75
• LOG S: -2.91
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 6