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

• ChemBase编号: 467149
• 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(N)(C)C)cccn1)Oc1cc(c(cc1)F)F
• Canonical SMILES: O=C(C(N)(C)C)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C16H17F2N3O2/c1-16(2,19)15(22)21-9-10-4-3-7-20-14(10)23-11-5-6-12(17)13(18)8-11/h3-8H,9,19H2,1-2H3,(H,21,22)
• InChIKey: ZANLKJLBGXQQQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-2-methylpropanamide
• IUPAC传统名: 2-amino-N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-2-methylpropanamide
• 别名: N~1~-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-2-methylalaninamide

理论计算性质

JChem

• Acid pKa: 13.306465
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6257315
• LogD (pH = 7.4): 0.8984805
• Log P: 2.1577373
• 摩尔折射率: 81.3723 cm^3
• 极化性: 31.093515 Å^3
• 极化表面积: 77.24 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: 4
• 质子供体: 2
• Log P: 1.29
• LOG S: -2.65
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 5