2-chloro-N-[2-(pyridin-4-yl)ethyl]-5-(trifluoromethyl)benzamide

• ChemBase编号: 856783
• 分子式: C15H12ClF3N2O
• 平均质量: 328.7167896
• 单一同位素质量: 328.05902535
• SMILES: c1(cc(C(F)(F)F)ccc1Cl)C(=O)NCCc1ccncc1
• Canonical SMILES: O=C(c1cc(ccc1Cl)C(F)(F)F)NCCc1ccncc1
• InChI: InChI=1S/C15H12ClF3N2O/c16-13-2-1-11(15(17,18)19)9-12(13)14(22)21-8-5-10-3-6-20-7-4-10/h1-4,6-7,9H,5,8H2,(H,21,22)
• InChIKey: LEAWPNFSTRFORC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[2-(pyridin-4-yl)ethyl]-5-(trifluoromethyl)benzamide
• IUPAC传统名: 2-chloro-N-[2-(pyridin-4-yl)ethyl]-5-(trifluoromethyl)benzamide
• 别名: 2-chloro-N-(2-pyridin-4-ylethyl)-5-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.238917
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2086222
• LogD (pH = 7.4): 3.3231804
• Log P: 3.3249173
• 摩尔折射率: 78.0223 cm^3
• 极化性: 28.593975 Å^3
• 极化表面积: 41.99 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: 2
• 质子供体: 1
• Log P: 2.68
• LOG S: -2.59
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 5