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

• ChemBase编号: 346897
• 分子式: C21H20N2O4
• 平均质量: 364.3945
• 单一同位素质量: 364.14230713
• SMILES: c1(c(CNC(=O)c2cc(c(cc2)O)OC)cccn1)Oc1c(C)cccc1
• Canonical SMILES: COc1cc(ccc1O)C(=O)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C21H20N2O4/c1-14-6-3-4-8-18(14)27-21-16(7-5-11-22-21)13-23-20(25)15-9-10-17(24)19(12-15)26-2/h3-12,24H,13H2,1-2H3,(H,23,25)
• InChIKey: WVHUZJRCFFLDID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.958379
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.701077
• LogD (pH = 7.4): 3.6895347
• Log P: 3.7012923
• 摩尔折射率: 102.5284 cm^3
• 极化性: 38.91481 Å^3
• 极化表面积: 80.68 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: 2.64
• LOG S: -4.11
• 极化表面积: 80.68 Å^2
• 可自由旋转的化学键: 6