({1-[(2-fluorophenyl)methyl]-2-(propane-2-sulfonyl)-1H-imidazol-5-yl}methyl)(methyl)[1-(1,2-oxazol-3-yl)ethyl]amine

• ChemBase编号: 320194
• 分子式: C20H25FN4O3S
• 平均质量: 420.5009032
• 单一同位素质量: 420.1631399
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN(C(c1nocc1)C)C)Cc1c(F)cccc1
• Canonical SMILES: CC(N(Cc1cnc(n1Cc1ccccc1F)S(=O)(=O)C(C)C)C)c1ccon1
• InChI: InChI=1S/C20H25FN4O3S/c1-14(2)29(26,27)20-22-11-17(13-24(4)15(3)19-9-10-28-23-19)25(20)12-16-7-5-6-8-18(16)21/h5-11,14-15H,12-13H2,1-4H3
• InChIKey: PALOLLLYDZRVML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.119627
• LogD (pH = 7.4): 3.1482224
• Log P: 3.1485994
• 摩尔折射率: 109.6633 cm^3
• 极化性: 42.36011 Å^3
• 极化表面积: 81.23 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: 7
• 质子供体: 0
• Log P: 2.38
• LOG S: -1.28
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 7