2-chloro-3-methyl-N-[(2-phenoxypyridin-3-yl)methyl]benzamide

• ChemBase编号: 448187
• 分子式: C20H17ClN2O2
• 平均质量: 352.81418
• 单一同位素质量: 352.09785547
• SMILES: c1(C(=O)NCc2c(Oc3ccccc3)nccc2)c(c(ccc1)C)Cl
• Canonical SMILES: O=C(c1cccc(c1Cl)C)NCc1cccnc1Oc1ccccc1
• InChI: InChI=1S/C20H17ClN2O2/c1-14-7-5-11-17(18(14)21)19(24)23-13-15-8-6-12-22-20(15)25-16-9-3-2-4-10-16/h2-12H,13H2,1H3,(H,23,24)
• InChIKey: OVFYJPZHERKEHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-3-methyl-N-[(2-phenoxypyridin-3-yl)methyl]benzamide
• IUPAC传统名: 2-chloro-3-methyl-N-[(2-phenoxypyridin-3-yl)methyl]benzamide
• 别名: 2-chloro-3-methyl-N-[(2-phenoxypyridin-3-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.544108
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.766508
• LogD (pH = 7.4): 4.7665725
• Log P: 4.7665734
• 摩尔折射率: 98.8891 cm^3
• 极化性: 37.66831 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.75
• LOG S: -4.97
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5