N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-2-(methylsulfanyl)benzamide

• ChemBase编号: 722761
• 分子式: C21H20N2O3S
• 平均质量: 380.4601
• 单一同位素质量: 380.11946351
• SMILES: c1(c(CNC(=O)c2c(SC)cccc2)cccn1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)c1ccccc1SC
• InChI: InChI=1S/C21H20N2O3S/c1-25-17-10-4-5-11-18(17)26-21-15(8-7-13-22-21)14-23-20(24)16-9-3-6-12-19(16)27-2/h3-13H,14H2,1-2H3,(H,23,24)
• InChIKey: IRCXKYLTNQORET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-2-(methylsulfanyl)benzamide
• IUPAC传统名: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-2-(methylsulfanyl)benzamide
• 别名: N-{[2-(2-methoxyphenoxy)-3-pyridinyl]methyl}-2-(methylthio)benzamide

理论计算性质

JChem

• Acid pKa: 14.289381
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1195965
• LogD (pH = 7.4): 4.1196527
• Log P: 4.119653
• 摩尔折射率: 108.2652 cm^3
• 极化性: 41.431034 Å^3
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.92
• LOG S: -5.43
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 5