N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-3-methylbut-2-enamide

• ChemBase编号: 570783
• 分子式: C17H16F2N2O2
• 平均质量: 318.3179464
• 单一同位素质量: 318.1179842
• SMILES: c1(c(CNC(=O)C=C(C)C)cccn1)Oc1cc(c(cc1)F)F
• Canonical SMILES: CC(=CC(=O)NCc1cccnc1Oc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C17H16F2N2O2/c1-11(2)8-16(22)21-10-12-4-3-7-20-17(12)23-13-5-6-14(18)15(19)9-13/h3-9H,10H2,1-2H3,(H,21,22)
• InChIKey: MZWRNZSPNMLSMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-3-methylbut-2-enamide
• IUPAC传统名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-3-methylbut-2-enamide
• 别名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-3-methylbut-2-enamide

理论计算性质

JChem

• Acid pKa: 13.669653
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4665608
• LogD (pH = 7.4): 3.4666252
• Log P: 3.4666264
• 摩尔折射率: 83.4086 cm^3
• 极化性: 31.143303 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 2.84
• LOG S: -3.95
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5