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

• ChemBase编号: 621578
• 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(CN)C)cccn2)ccc1)(F)(F)F
• Canonical SMILES: NCC(C(=O)NCc1cccnc1Oc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C17H18F3N3O2/c1-11(9-21)15(24)23-10-12-4-3-7-22-16(12)25-14-6-2-5-13(8-14)17(18,19)20/h2-8,11H,9-10,21H2,1H3,(H,23,24)
• InChIKey: SNPSMBWSZNQKRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.483908
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.4088782
• LogD (pH = 7.4): 0.8014584
• Log P: 2.5286508
• 摩尔折射率: 86.9799 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