N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N,3-dimethylthiophene-2-sulfonamide

• ChemBase编号: 484940
• 分子式: C13H18N2O2S3
• 平均质量: 330.48922
• 单一同位素质量: 330.05304083
• SMILES: S(=O)(=O)(c1c(ccs1)C)N(C(c1nc(sc1C)C)C)C
• Canonical SMILES: Cc1nc(c(s1)C)C(N(S(=O)(=O)c1sccc1C)C)C
• InChI: InChI=1S/C13H18N2O2S3/c1-8-6-7-18-13(8)20(16,17)15(5)9(2)12-10(3)19-11(4)14-12/h6-7,9H,1-5H3
• InChIKey: RLPYEBUIYLXSBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2857652
• LogD (pH = 7.4): 3.2888758
• Log P: 3.2889156
• 摩尔折射率: 82.6059 cm^3
• 极化性: 32.53121 Å^3
• 极化表面积: 50.27 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: 2.98
• LOG S: -4.15
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 3