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

• ChemBase编号: 517638
• 分子式: C13H11F3N2O2S2
• 平均质量: 348.3638496
• 单一同位素质量: 348.02140426
• SMILES: c1(nc(sc1)c1sccc1)C(=O)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: O=C(c1csc(n1)c1cccs1)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C13H11F3N2O2S2/c14-13(15,16)10-6-18(3-4-20-10)12(19)8-7-22-11(17-8)9-2-1-5-21-9/h1-2,5,7,10H,3-4,6H2
• InChIKey: KBVQEFDGJZJCIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9141624
• LogD (pH = 7.4): 2.9141624
• Log P: 2.9141624
• 摩尔折射率: 85.9525 cm^3
• 极化性: 28.636772 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.13
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3