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

• ChemBase编号: 417684
• 分子式: C18H26FN3O3S
• 平均质量: 383.4807432
• 单一同位素质量: 383.16789093
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN(CCO)CC)Cc1c(F)cccc1
• Canonical SMILES: OCCN(Cc1cnc(n1Cc1ccccc1F)S(=O)(=O)C(C)C)CC
• InChI: InChI=1S/C18H26FN3O3S/c1-4-21(9-10-23)13-16-11-20-18(26(24,25)14(2)3)22(16)12-15-7-5-6-8-17(15)19/h5-8,11,14,23H,4,9-10,12-13H2,1-3H3
• InChIKey: GCNGJHIJIXIDKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[ethyl({1-[(2-fluorophenyl)methyl]-2-(propane-2-sulfonyl)-1H-imidazol-5-yl}methyl)amino]ethan-1-ol
• IUPAC传统名: 2-[ethyl({3-[(2-fluorophenyl)methyl]-2-(propane-2-sulfonyl)imidazol-4-yl}methyl)amino]ethanol
• 别名: 2-(ethyl{[1-(2-fluorobenzyl)-2-(isopropylsulfonyl)-1H-imidazol-5-yl]methyl}amino)ethanol

理论计算性质

JChem

• Acid pKa: 15.592542
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4194372
• LogD (pH = 7.4): 2.0571187
• Log P: 2.0760508
• 摩尔折射率: 100.6779 cm^3
• 极化性: 39.229958 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.34
• LOG S: -1.13
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 7