3-amino-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)butanamide

• ChemBase编号: 331619
• 分子式: C17H18F3N3O2
• 平均质量: 353.3389296
• 单一同位素质量: 353.13511149
• SMILES: C(c1cc(Oc2c(CNC(=O)CC(N)C)cccn2)ccc1)(F)(F)F
• Canonical SMILES: CC(CC(=O)NCc1cccnc1Oc1cccc(c1)C(F)(F)F)N
• InChI: InChI=1S/C17H18F3N3O2/c1-11(21)8-15(24)23-10-12-4-3-7-22-16(12)25-14-6-2-5-13(9-14)17(18,19)20/h2-7,9,11H,8,10,21H2,1H3,(H,23,24)
• InChIKey: HFAGNEXIVQWNTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)butanamide
• IUPAC传统名: 3-amino-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)butanamide
• 别名: 3-amino-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)butanamide

理论计算性质

JChem

• Acid pKa: 13.530514
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5689925
• LogD (pH = 7.4): 0.48454657
• Log P: 2.4022396
• 摩尔折射率: 86.8242 cm^3
• 极化性: 32.774685 Å^3
• 极化表面积: 77.24 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: 4
• 质子供体: 2
• Log P: 0.68
• LOG S: -2.36
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 6