N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-2,3-dimethylbenzamide

• ChemBase编号: 703760
• 分子式: C22H22N2O3
• 平均质量: 362.42168
• 单一同位素质量: 362.16304257
• SMILES: c1(c(CNC(=O)c2c(c(ccc2)C)C)cccn1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)c1cccc(c1C)C
• InChI: InChI=1S/C22H22N2O3/c1-15-8-6-10-18(16(15)2)21(25)24-14-17-9-7-13-23-22(17)27-20-12-5-4-11-19(20)26-3/h4-13H,14H2,1-3H3,(H,24,25)
• InChIKey: VTXAUGGYGMFHAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-2,3-dimethylbenzamide
• IUPAC传统名: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-2,3-dimethylbenzamide
• 别名: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-2,3-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 15.230509
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.5182223
• LogD (pH = 7.4): 4.5182786
• Log P: 4.518279
• 摩尔折射率: 105.5887 cm^3
• 极化性: 40.072304 Å^3
• 极化表面积: 60.45 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: 1
• Log P: 2.75
• LOG S: -4.19
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 6