N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-1-(4-fluorophenyl)-N-methylmethanesulfonamide

• ChemBase编号: 782289
• 分子式: C15H19FN2O2S2
• 平均质量: 342.4519632
• 单一同位素质量: 342.08719808
• SMILES: S(=O)(=O)(N(C(c1nc(sc1C)C)C)C)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CS(=O)(=O)N(C(c1nc(sc1C)C)C)C
• InChI: InChI=1S/C15H19FN2O2S2/c1-10(15-11(2)21-12(3)17-15)18(4)22(19,20)9-13-5-7-14(16)8-6-13/h5-8,10H,9H2,1-4H3
• InChIKey: MSUNJQXNNPTODZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-1-(4-fluorophenyl)-N-methylmethanesulfonamide
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-1-(4-fluorophenyl)-N-methylmethanesulfonamide
• 别名: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-1-(4-fluorophenyl)-N-methylmethanesulfonamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7307422
• LogD (pH = 7.4): 2.7338545
• Log P: 2.7338943
• 摩尔折射率: 86.1028 cm^3
• 极化性: 33.62306 Å^3
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.39
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 4