dimethyl({[1-(2-phenylethyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl})amine

• ChemBase编号: 534511
• 分子式: C17H25N3O2S
• 平均质量: 335.4643
• 单一同位素质量: 335.16674806
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN(C)C)CCc1ccccc1
• Canonical SMILES: CN(Cc1cnc(n1CCc1ccccc1)S(=O)(=O)C(C)C)C
• InChI: InChI=1S/C17H25N3O2S/c1-14(2)23(21,22)17-18-12-16(13-19(3)4)20(17)11-10-15-8-6-5-7-9-15/h5-9,12,14H,10-11,13H2,1-4H3
• InChIKey: GAUAQIAEYWMNNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({[1-(2-phenylethyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl})amine
• IUPAC传统名: dimethyl({[3-(2-phenylethyl)-2-(propane-2-sulfonyl)imidazol-4-yl]methyl})amine
• 别名: 1-[2-(isopropylsulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]-N,N-dimethylmethanamine

理论计算性质

JChem

• Log P: 2.555304
• 摩尔折射率: 94.1756 cm^3
• 极化性: 36.988754 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9577354
• LogD (pH = 7.4): 2.5394063

Provided by Chembridge

• Log P: 2.51
• LOG S: -1.22
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0