2-(2-chloro-4-fluorophenyl)-N-[(2-phenoxypyridin-3-yl)methyl]acetamide

• ChemBase编号: 673197
• 分子式: C20H16ClFN2O2
• 平均质量: 370.8046432
• 单一同位素质量: 370.08843366
• SMILES: c1(c(CNC(=O)Cc2c(cc(cc2)F)Cl)cccn1)Oc1ccccc1
• Canonical SMILES: O=C(Cc1ccc(cc1Cl)F)NCc1cccnc1Oc1ccccc1
• InChI: InChI=1S/C20H16ClFN2O2/c21-18-12-16(22)9-8-14(18)11-19(25)24-13-15-5-4-10-23-20(15)26-17-6-2-1-3-7-17/h1-10,12H,11,13H2,(H,24,25)
• InChIKey: FKSOKVKVPSGYKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-fluorophenyl)-N-[(2-phenoxypyridin-3-yl)methyl]acetamide
• IUPAC传统名: 2-(2-chloro-4-fluorophenyl)-N-[(2-phenoxypyridin-3-yl)methyl]acetamide
• 别名: 2-(2-chloro-4-fluorophenyl)-N-[(2-phenoxypyridin-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.331226
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.375954
• LogD (pH = 7.4): 4.3760185
• Log P: 4.3760195
• 摩尔折射率: 98.1157 cm^3
• 极化性: 37.626846 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.24
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6