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

• ChemBase编号: 511235
• 分子式: C16H17F2N3O2
• 平均质量: 321.3218864
• 单一同位素质量: 321.12888324
• SMILES: c1(c(CNC(=O)CC(N)C)cccn1)Oc1c(cc(cc1)F)F
• Canonical SMILES: CC(CC(=O)NCc1cccnc1Oc1ccc(cc1F)F)N
• InChI: InChI=1S/C16H17F2N3O2/c1-10(19)7-15(22)21-9-11-3-2-6-20-16(11)23-14-5-4-12(17)8-13(14)18/h2-6,8,10H,7,9,19H2,1H3,(H,21,22)
• InChIKey: SGSWZJXWIVOBOE-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}butanamide
• IUPAC传统名: 3-amino-N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}butanamide
• 别名: 3-amino-N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}butanamide

理论计算性质

JChem

• Acid pKa: 13.636261
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.161427
• LogD (pH = 7.4): -0.10789906
• Log P: 1.8097949
• 摩尔折射率: 81.2833 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