2-[(2-hydroxyethyl)({[1-(2-phenylethyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl})amino]ethan-1-ol

• ChemBase编号: 576599
• 分子式: C19H29N3O4S
• 平均质量: 395.51626
• 单一同位素质量: 395.18787742
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN(CCO)CCO)CCc1ccccc1
• Canonical SMILES: OCCN(Cc1cnc(n1CCc1ccccc1)S(=O)(=O)C(C)C)CCO
• InChI: InChI=1S/C19H29N3O4S/c1-16(2)27(25,26)19-20-14-18(15-21(10-12-23)11-13-24)22(19)9-8-17-6-4-3-5-7-17/h3-7,14,16,23-24H,8-13,15H2,1-2H3
• InChIKey: JEQJNYSNGGOAAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-hydroxyethyl)({[1-(2-phenylethyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl})amino]ethan-1-ol
• IUPAC传统名: 2-[(2-hydroxyethyl)({[3-(2-phenylethyl)-2-(propane-2-sulfonyl)imidazol-4-yl]methyl})amino]ethanol
• 别名: 2,2'-({[2-(isopropylsulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}imino)diethanol

理论计算性质

JChem

• Acid pKa: 15.291362
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.81672406
• LogD (pH = 7.4): 1.1681422
• Log P: 1.1751
• 摩尔折射率: 106.7602 cm^3
• 极化性: 41.931847 Å^3
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.48
• LOG S: -0.54
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 10