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

• ChemBase编号: 435259
• 分子式: C18H26FN3O2S
• 平均质量: 367.4813432
• 单一同位素质量: 367.17297631
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN(CC)CC)Cc1c(F)cccc1
• Canonical SMILES: CCN(Cc1cnc(n1Cc1ccccc1F)S(=O)(=O)C(C)C)CC
• InChI: InChI=1S/C18H26FN3O2S/c1-5-21(6-2)13-16-11-20-18(25(23,24)14(3)4)22(16)12-15-9-7-8-10-17(15)19/h7-11,14H,5-6,12-13H2,1-4H3
• InChIKey: NJMRTWDIWBSRHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl({1-[(2-fluorophenyl)methyl]-2-(propane-2-sulfonyl)-1H-imidazol-5-yl}methyl)amine
• IUPAC传统名: diethyl({3-[(2-fluorophenyl)methyl]-2-(propane-2-sulfonyl)imidazol-4-yl}methyl)amine
• 别名: N-ethyl-N-{[1-(2-fluorobenzyl)-2-(isopropylsulfonyl)-1H-imidazol-5-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0683053
• LogD (pH = 7.4): 3.069649
• Log P: 3.1229606
• 摩尔折射率: 99.1342 cm^3
• 极化性: 38.58095 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.38
• LOG S: -0.97
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4