N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methylbutane-1-sulfonamide

• ChemBase编号: 521287
• 分子式: C12H22N2O2S2
• 平均质量: 290.44528
• 单一同位素质量: 290.11226995
• SMILES: c1(nc(sc1C)C)C(N(S(=O)(=O)CCCC)C)C
• Canonical SMILES: CCCCS(=O)(=O)N(C(c1nc(sc1C)C)C)C
• InChI: InChI=1S/C12H22N2O2S2/c1-6-7-8-18(15,16)14(5)9(2)12-10(3)17-11(4)13-12/h9H,6-8H2,1-5H3
• InChIKey: DYXPRKYLAOWMJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1874661
• LogD (pH = 7.4): 2.1905787
• Log P: 2.1906185
• 摩尔折射率: 75.1474 cm^3
• 极化性: 29.86228 Å^3
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.89
• LOG S: -3.79
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 5