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

• ChemBase编号: 591882
• 分子式: C16H16F3N3O3
• 平均质量: 355.3117496
• 单一同位素质量: 355.11437605
• SMILES: C(c1cc(Oc2c(CNC(=O)C(O)CN)cccn2)ccc1)(F)(F)F
• Canonical SMILES: NCC(C(=O)NCc1cccnc1Oc1cccc(c1)C(F)(F)F)O
• InChI: InChI=1S/C16H16F3N3O3/c17-16(18,19)11-4-1-5-12(7-11)25-15-10(3-2-6-21-15)9-22-14(24)13(23)8-20/h1-7,13,23H,8-9,20H2,(H,22,24)
• InChIKey: IRIVDYRVCRLSRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.799046
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.4396504
• LogD (pH = 7.4): 0.15203072
• Log P: 1.270506
• 摩尔折射率: 83.7436 cm^3
• 极化性: 31.65004 Å^3
• 极化表面积: 97.47 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: 5
• 质子供体: 3
• Log P: 0.78
• LOG S: -2.46
• 极化表面积: 97.47 Å^2
• 可自由旋转的化学键: 6