4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole

• ChemBase编号: 523442
• 分子式: C17H17F3N2O2S
• 平均质量: 370.3892896
• 单一同位素质量: 370.09628345
• SMILES: c1(nc(sc1)c1ccc(C(F)(F)F)cc1)C(=O)N1CC(CC1)COC
• Canonical SMILES: COCC1CCN(C1)C(=O)c1csc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C17H17F3N2O2S/c1-24-9-11-6-7-22(8-11)16(23)14-10-25-15(21-14)12-2-4-13(5-3-12)17(18,19)20/h2-5,10-11H,6-9H2,1H3
• InChIKey: UNBXRHZRSAWHSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
• IUPAC传统名: 4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
• 别名: 4-{[3-(methoxymethyl)-1-pyrrolidinyl]carbonyl}-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2372746
• LogD (pH = 7.4): 3.237275
• Log P: 3.237275
• 摩尔折射率: 99.4352 cm^3
• 极化性: 33.389324 Å^3
• 极化表面积: 42.43 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.86
• 极化表面积: 42.43 Å^2