N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)propanamide

• ChemBase编号: 688438
• 分子式: C16H15F3N2O2
• 平均质量: 324.2977096
• 单一同位素质量: 324.10856239
• SMILES: C(c1cc(Oc2c(CNC(=O)CC)cccn2)ccc1)(F)(F)F
• Canonical SMILES: CCC(=O)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H15F3N2O2/c1-2-14(22)21-10-11-5-4-8-20-15(11)23-13-7-3-6-12(9-13)16(17,18)19/h3-9H,2,10H2,1H3,(H,21,22)
• InChIKey: ILNBKIMOHXDYQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)propanamide
• IUPAC传统名: N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)propanamide
• 别名: N-({2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl}methyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.405958
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3732522
• LogD (pH = 7.4): 3.3733163
• Log P: 3.3733175
• 摩尔折射率: 78.9732 cm^3
• 极化性: 29.429392 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: 2.96
• LOG S: -4.57
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4