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

• ChemBase编号: 780690
• 分子式: C16H15F3N2O3
• 平均质量: 340.2971096
• 单一同位素质量: 340.10347701
• SMILES: C(c1cc(Oc2c(CNC(=O)C(O)C)cccn2)ccc1)(F)(F)F
• Canonical SMILES: O=C(C(O)C)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H15F3N2O3/c1-10(22)14(23)21-9-11-4-3-7-20-15(11)24-13-6-2-5-12(8-13)16(17,18)19/h2-8,10,22H,9H2,1H3,(H,21,23)
• InChIKey: ZDJAVLYSDWLHDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.833135
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4242322
• LogD (pH = 7.4): 2.4242828
• Log P: 2.4242978
• 摩尔折射率: 80.5424 cm^3
• 极化性: 30.124775 Å^3
• 极化表面积: 71.45 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: 2
• Log P: 1.06
• LOG S: -2.59
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 5