4-(hydroxymethyl)-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}benzamide

• ChemBase编号: 610179
• 分子式: C21H20N2O3
• 平均质量: 348.3951
• 单一同位素质量: 348.14739251
• SMILES: c1(c(CNC(=O)c2ccc(cc2)CO)cccn1)Oc1c(C)cccc1
• Canonical SMILES: OCc1ccc(cc1)C(=O)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C21H20N2O3/c1-15-5-2-3-7-19(15)26-21-18(6-4-12-22-21)13-23-20(25)17-10-8-16(14-24)9-11-17/h2-12,24H,13-14H2,1H3,(H,23,25)
• InChIKey: MVZUPLJNLBWPAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}benzamide
• IUPAC传统名: 4-(hydroxymethyl)-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}benzamide
• 别名: 4-(hydroxymethyl)-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.508455
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.395114
• LogD (pH = 7.4): 3.3951783
• Log P: 3.3951793
• 摩尔折射率: 100.9002 cm^3
• 极化性: 38.243248 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: 2.39
• LOG S: -3.78
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 6