3,3,3-trifluoro-2-hydroxy-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}propanamide

• ChemBase编号: 503908
• 分子式: C16H15F3N2O4
• 平均质量: 356.2965096
• 单一同位素质量: 356.09839163
• SMILES: C(C(C(=O)NCc1c(Oc2c(OC)cccc2)nccc1)O)(F)(F)F
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)C(C(F)(F)F)O
• InChI: InChI=1S/C16H15F3N2O4/c1-24-11-6-2-3-7-12(11)25-15-10(5-4-8-20-15)9-21-14(23)13(22)16(17,18)19/h2-8,13,22H,9H2,1H3,(H,21,23)
• InChIKey: JWWAKFPZMUBTRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.446351
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9821446
• LogD (pH = 7.4): 1.7099949
• Log P: 1.9870664
• 摩尔折射率: 81.7334 cm^3
• 极化性: 30.89578 Å^3
• 极化表面积: 80.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.03
• LOG S: -3.53
• 极化表面积: 80.68 Å^2
• 可自由旋转的化学键: 6