methyl({[1-(2-methylpropyl)-2-phenylmethanesulfonyl-1H-imidazol-5-yl]methyl})[1-(1,2-oxazol-3-yl)ethyl]amine

• ChemBase编号: 612000
• 分子式: C21H28N4O3S
• 平均质量: 416.53702
• 单一同位素质量: 416.18821178
• SMILES: c1(S(=O)(=O)Cc2ccccc2)n(c(cn1)CN(C(c1nocc1)C)C)CC(C)C
• Canonical SMILES: CC(Cn1c(cnc1S(=O)(=O)Cc1ccccc1)CN(C(c1nocc1)C)C)C
• InChI: InChI=1S/C21H28N4O3S/c1-16(2)13-25-19(14-24(4)17(3)20-10-11-28-23-20)12-22-21(25)29(26,27)15-18-8-6-5-7-9-18/h5-12,16-17H,13-15H2,1-4H3
• InChIKey: SBWJRUFHGKBIHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[1-(2-methylpropyl)-2-phenylmethanesulfonyl-1H-imidazol-5-yl]methyl})[1-(1,2-oxazol-3-yl)ethyl]amine
• IUPAC传统名: methyl({[3-(2-methylpropyl)-2-phenylmethanesulfonylimidazol-4-yl]methyl})[1-(1,2-oxazol-3-yl)ethyl]amine
• 别名: N-{[2-(benzylsulfonyl)-1-isobutyl-1H-imidazol-5-yl]methyl}-1-(3-isoxazolyl)-N-methylethanamine

理论计算性质

JChem

• Acid pKa: 17.611471
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2952712
• LogD (pH = 7.4): 3.3242462
• Log P: 3.3246284
• 摩尔折射率: 114.1067 cm^3
• 极化性: 44.489033 Å^3
• 极化表面积: 81.23 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: 7
• 质子供体: 0
• Log P: 2.66
• LOG S: -1.58
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 8