3-[methyl({[1-(2-methylpropyl)-2-phenylmethanesulfonyl-1H-imidazol-5-yl]methyl})amino]propane-1,2-diol

• ChemBase编号: 539402
• 分子式: C19H29N3O4S
• 平均质量: 395.51626
• 单一同位素质量: 395.18787742
• SMILES: c1(S(=O)(=O)Cc2ccccc2)n(c(cn1)CN(CC(O)CO)C)CC(C)C
• Canonical SMILES: OCC(CN(Cc1cnc(n1CC(C)C)S(=O)(=O)Cc1ccccc1)C)O
• InChI: InChI=1S/C19H29N3O4S/c1-15(2)10-22-17(11-21(3)12-18(24)13-23)9-20-19(22)27(25,26)14-16-7-5-4-6-8-16/h4-9,15,18,23-24H,10-14H2,1-3H3
• InChIKey: RAMZFFIBKFERHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[methyl({[1-(2-methylpropyl)-2-phenylmethanesulfonyl-1H-imidazol-5-yl]methyl})amino]propane-1,2-diol
• IUPAC传统名: 3-[methyl({[3-(2-methylpropyl)-2-phenylmethanesulfonylimidazol-4-yl]methyl})amino]propane-1,2-diol
• 别名: 3-[{[2-(benzylsulfonyl)-1-isobutyl-1H-imidazol-5-yl]methyl}(methyl)amino]-1,2-propanediol

理论计算性质

JChem

• Acid pKa: 13.997363
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.90926564
• LogD (pH = 7.4): 1.2580552
• Log P: 1.2649368
• 摩尔折射率: 106.3352 cm^3
• 极化性: 42.004414 Å^3
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.98
• LOG S: -1.38
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 9