N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-(2-hydroxyphenyl)acetamide

• ChemBase编号: 472332
• 分子式: C22H22N2O3
• 平均质量: 362.42168
• 单一同位素质量: 362.16304257
• SMILES: c1(Oc2c(cccc2C)C)c(CNC(=O)Cc2c(O)cccc2)cccn1
• Canonical SMILES: O=C(Cc1ccccc1O)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C22H22N2O3/c1-15-7-5-8-16(2)21(15)27-22-18(10-6-12-23-22)14-24-20(26)13-17-9-3-4-11-19(17)25/h3-12,25H,13-14H2,1-2H3,(H,24,26)
• InChIKey: IGSAYOOXYXJBER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.286184
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.352415
• LogD (pH = 7.4): 4.346976
• Log P: 4.3525505
• 摩尔折射率: 105.1578 cm^3
• 极化性: 40.217476 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: 2.71
• LOG S: -3.58
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 6