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

• ChemBase编号: 862549
• 分子式: C16H17F2N3O2
• 平均质量: 321.3218864
• 单一同位素质量: 321.12888324
• SMILES: c1(c(CNC(=O)C(CN)C)cccn1)Oc1c(cc(cc1)F)F
• Canonical SMILES: NCC(C(=O)NCc1cccnc1Oc1ccc(cc1F)F)C
• InChI: InChI=1S/C16H17F2N3O2/c1-10(8-19)15(22)21-9-11-3-2-6-20-16(11)23-14-5-4-12(17)7-13(14)18/h2-7,10H,8-9,19H2,1H3,(H,21,22)
• InChIKey: QEXWVFMSESRWJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.589658
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0013127
• LogD (pH = 7.4): 0.20901318
• Log P: 1.9362062
• 摩尔折射率: 81.439 cm^3
• 极化性: 31.095667 Å^3
• 极化表面积: 77.24 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: 1.03
• LOG S: -2.42
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 6