4-[2-(pyridin-3-yl)-1,3-thiazole-4-carbonyl]-2-(trifluoromethyl)morpholine

• ChemBase编号: 351760
• 分子式: C14H12F3N3O2S
• 平均质量: 343.3241896
• 单一同位素质量: 343.0602323
• SMILES: c1(nc(sc1)c1cnccc1)C(=O)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: O=C(c1csc(n1)c1cccnc1)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C14H12F3N3O2S/c15-14(16,17)11-7-20(4-5-22-11)13(21)10-8-23-12(19-10)9-2-1-3-18-6-9/h1-3,6,8,11H,4-5,7H2
• InChIKey: KECVFPZEJJUXCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(pyridin-3-yl)-1,3-thiazole-4-carbonyl]-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-[2-(pyridin-3-yl)-1,3-thiazole-4-carbonyl]-2-(trifluoromethyl)morpholine
• 别名: 4-[(2-pyridin-3-yl-1,3-thiazol-4-yl)carbonyl]-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9075953
• LogD (pH = 7.4): 1.9191917
• Log P: 1.919342
• 摩尔折射率: 86.9057 cm^3
• 极化性: 28.980013 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.95
• LOG S: -2.52
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 3