3-{[1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)amino}-N,N-dimethylpropane-1-sulfonamide

• ChemBase编号: 863016
• 分子式: C13H25N3O2S2
• 平均质量: 319.4865
• 单一同位素质量: 319.13881906
• SMILES: c1(nc(sc1C)C)C(N(CCCS(=O)(=O)N(C)C)C)C
• Canonical SMILES: CN(C(c1nc(sc1C)C)C)CCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C13H25N3O2S2/c1-10(13-11(2)19-12(3)14-13)16(6)8-7-9-20(17,18)15(4)5/h10H,7-9H2,1-6H3
• InChIKey: OQFWYCWNNXKSRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)amino}-N,N-dimethylpropane-1-sulfonamide
• IUPAC传统名: 3-{[1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)amino}-N,N-dimethylpropane-1-sulfonamide
• 别名: 3-[[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl](methyl)amino]-N,N-dimethyl-1-propanesulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6504012
• LogD (pH = 7.4): 0.772242
• Log P: 0.94532365
• 摩尔折射率: 84.1583 cm^3
• 极化性: 33.22482 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.81
• LOG S: -2.07
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6