[1-(dimethyl-1,3-thiazol-4-yl)ethyl][(4-methanesulfonylphenyl)methyl]methylamine

• ChemBase编号: 392416
• 分子式: C16H22N2O2S2
• 平均质量: 338.48808
• 单一同位素质量: 338.11226995
• SMILES: c1(nc(sc1C)C)C(N(Cc1ccc(S(=O)(=O)C)cc1)C)C
• Canonical SMILES: CN(C(c1nc(sc1C)C)C)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C16H22N2O2S2/c1-11(16-12(2)21-13(3)17-16)18(4)10-14-6-8-15(9-7-14)22(5,19)20/h6-9,11H,10H2,1-5H3
• InChIKey: QPHQDGOVPNNIFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(dimethyl-1,3-thiazol-4-yl)ethyl][(4-methanesulfonylphenyl)methyl]methylamine
• IUPAC传统名: [1-(dimethyl-1,3-thiazol-4-yl)ethyl][(4-methanesulfonylphenyl)methyl]methylamine
• 别名: 1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methyl-N-[4-(methylsulfonyl)benzyl]ethanamine

理论计算性质

Provided by Chembridge

• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 1.7
• LOG S: -2.12

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 19.698076
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2624238
• LogD (pH = 7.4): 2.5520928
• Log P: 2.5573788
• 摩尔折射率: 91.894 cm^3
• 极化性: 36.085876 Å^3
• 极化表面积: 50.27 Å^2