2-({[2-(ethanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)amino)-1-phenylethan-1-ol

• ChemBase编号: 373295
• 分子式: C18H27N3O4S
• 平均质量: 381.48968
• 单一同位素质量: 381.17222736
• SMILES: c1(n(c(cn1)CN(CC(c1ccccc1)O)C)CCOC)S(=O)(=O)CC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC)CN(CC(c1ccccc1)O)C
• InChI: InChI=1S/C18H27N3O4S/c1-4-26(23,24)18-19-12-16(21(18)10-11-25-3)13-20(2)14-17(22)15-8-6-5-7-9-15/h5-9,12,17,22H,4,10-11,13-14H2,1-3H3
• InChIKey: XBLBCCCSSRNXDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-(ethanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)amino)-1-phenylethan-1-ol
• IUPAC传统名: 2-({[2-(ethanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}(methyl)amino)-1-phenylethanol
• 别名: 2-[{[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)amino]-1-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.111446
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.35670492
• LogD (pH = 7.4): 1.0012356
• Log P: 1.0205681
• 摩尔折射率: 102.0908 cm^3
• 极化性: 40.23694 Å^3
• 极化表面积: 84.66 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: 1
• Log P: 0.95
• LOG S: -1.2
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 8