4-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-2-(trifluoromethyl)morpholine

• ChemBase编号: 551717
• 分子式: C11H16F3N3OS
• 平均质量: 295.3244496
• 单一同位素质量: 295.09661781
• SMILES: c1(c(nns1)C(C)C)CN1CC(C(F)(F)F)OCC1
• Canonical SMILES: CC(c1nnsc1CN1CCOC(C1)C(F)(F)F)C
• InChI: InChI=1S/C11H16F3N3OS/c1-7(2)10-8(19-16-15-10)5-17-3-4-18-9(6-17)11(12,13)14/h7,9H,3-6H2,1-2H3
• InChIKey: BQHWZEMQPBOOBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-2-(trifluoromethyl)morpholine
• 别名: 4-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7055929
• LogD (pH = 7.4): 2.8056378
• Log P: 2.8070748
• 摩尔折射率: 66.6705 cm^3
• 极化性: 24.73575 Å^3

Provided by Chembridge

• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 2.19
• LOG S: -2.22