N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-4,4,4-trifluorobutanamide

• ChemBase编号: 651560
• 分子式: C18H19F3N2O2
• 平均质量: 352.3508696
• 单一同位素质量: 352.13986252
• SMILES: c1(Oc2c(cccc2C)C)c(CNC(=O)CCC(F)(F)F)cccn1
• Canonical SMILES: O=C(CCC(F)(F)F)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C18H19F3N2O2/c1-12-5-3-6-13(2)16(12)25-17-14(7-4-10-22-17)11-23-15(24)8-9-18(19,20)21/h3-7,10H,8-9,11H2,1-2H3,(H,23,24)
• InChIKey: MNSJLRMTANIULC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-4,4,4-trifluorobutanamide
• IUPAC传统名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-4,4,4-trifluorobutanamide
• 别名: N-{[2-(2,6-dimethylphenoxy)-3-pyridinyl]methyl}-4,4,4-trifluorobutanamide

理论计算性质

JChem

• Acid pKa: 12.714395
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.156977
• LogD (pH = 7.4): 4.157039
• Log P: 4.157042
• 摩尔折射率: 88.4662 cm^3
• 极化性: 32.94127 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 3.02
• LOG S: -5.04
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6