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

• ChemBase编号: 846561
• 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)C(N)(C)C)cccn2)ccc1)(F)(F)F
• Canonical SMILES: O=C(C(N)(C)C)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H18F3N3O2/c1-16(2,21)15(24)23-10-11-5-4-8-22-14(11)25-13-7-3-6-12(9-13)17(18,19)20/h3-9H,10,21H2,1-2H3,(H,23,24)
• InChIKey: FTVFZFBQRXABOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-2-methyl-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)propanamide
• IUPAC传统名: 2-amino-2-methyl-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)propanamide
• 别名: 2-methyl-N~1~-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)alaninamide

理论计算性质

JChem

• Acid pKa: 13.207504
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.033257052
• LogD (pH = 7.4): 1.4909654
• Log P: 2.750182
• 摩尔折射率: 86.9132 cm^3
• 极化性: 32.77468 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: 0.9
• LOG S: -2.54
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 5