methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]{[1-(2-methylpropyl)-2-phenylmethanesulfonyl-1H-imidazol-5-yl]methyl}amine

• ChemBase编号: 832833
• 分子式: C20H27N5O3S
• 平均质量: 417.52508
• 单一同位素质量: 417.18346075
• SMILES: c1(S(=O)(=O)Cc2ccccc2)n(c(cn1)CN(Cc1nnc(o1)C)C)CC(C)C
• Canonical SMILES: CC(Cn1c(cnc1S(=O)(=O)Cc1ccccc1)CN(Cc1nnc(o1)C)C)C
• InChI: InChI=1S/C20H27N5O3S/c1-15(2)11-25-18(12-24(4)13-19-23-22-16(3)28-19)10-21-20(25)29(26,27)14-17-8-6-5-7-9-17/h5-10,15H,11-14H2,1-4H3
• InChIKey: UEDMJZIHMOGWGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.611473
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.477793
• LogD (pH = 7.4): 1.4873941
• Log P: 1.4875178
• 摩尔折射率: 113.3863 cm^3
• 极化性: 43.556908 Å^3
• 极化表面积: 94.12 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: 8
• 质子供体: 0
• Log P: 0.94
• LOG S: -1.31
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 8