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

• ChemBase编号: 746737
• 分子式: C13H17N3O2S2
• 平均质量: 311.42298
• 单一同位素质量: 311.0762188
• SMILES: S(=O)(=O)(N(C(c1nc(sc1C)C)C)C)c1cnccc1
• Canonical SMILES: Cc1sc(c(n1)C(N(S(=O)(=O)c1cccnc1)C)C)C
• InChI: InChI=1S/C13H17N3O2S2/c1-9(13-10(2)19-11(3)15-13)16(4)20(17,18)12-6-5-7-14-8-12/h5-9H,1-4H3
• InChIKey: IWRDADRUXPJAED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6082186
• LogD (pH = 7.4): 1.6113439
• Log P: 1.6113839
• 摩尔折射率: 79.1421 cm^3
• 极化性: 31.168634 Å^3
• 极化表面积: 63.16 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: 4
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.03
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 3