N,N-dimethyl-2-{5-[2-(methylsulfanyl)propyl]-4-phenyl-1H-imidazol-1-yl}ethane-1-sulfonamide

• ChemBase编号: 471821
• 分子式: C17H25N3O2S2
• 平均质量: 367.5293
• 单一同位素质量: 367.13881906
• SMILES: S(=O)(=O)(CCn1c(c(nc1)c1ccccc1)CC(SC)C)N(C)C
• Canonical SMILES: CSC(Cc1n(cnc1c1ccccc1)CCS(=O)(=O)N(C)C)C
• InChI: InChI=1S/C17H25N3O2S2/c1-14(23-4)12-16-17(15-8-6-5-7-9-15)18-13-20(16)10-11-24(21,22)19(2)3/h5-9,13-14H,10-12H2,1-4H3
• InChIKey: LFPDXSBMQSJIFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-{5-[2-(methylsulfanyl)propyl]-4-phenyl-1H-imidazol-1-yl}ethane-1-sulfonamide
• IUPAC传统名: N,N-dimethyl-2-{5-[2-(methylsulfanyl)propyl]-4-phenylimidazol-1-yl}ethanesulfonamide
• 别名: N,N-dimethyl-2-{5-[2-(methylthio)propyl]-4-phenyl-1H-imidazol-1-yl}ethanesulfonamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.597728
• LogD (pH = 7.4): 2.1484833
• Log P: 2.1680813
• 摩尔折射率: 101.3952 cm^3
• 极化性: 41.113335 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.84
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 7