methyl[(5-methylfuran-2-yl)methyl]{[1-(2-methylpropyl)-2-phenylmethanesulfonyl-1H-imidazol-5-yl]methyl}amine

• ChemBase编号: 489460
• 分子式: C22H29N3O3S
• 平均质量: 415.54896
• 单一同位素质量: 415.1929628
• SMILES: c1(S(=O)(=O)Cc2ccccc2)n(c(cn1)CN(Cc1oc(cc1)C)C)CC(C)C
• Canonical SMILES: CN(Cc1cnc(n1CC(C)C)S(=O)(=O)Cc1ccccc1)Cc1ccc(o1)C
• InChI: InChI=1S/C22H29N3O3S/c1-17(2)13-25-20(14-24(4)15-21-11-10-18(3)28-21)12-23-22(25)29(26,27)16-19-8-6-5-7-9-19/h5-12,17H,13-16H2,1-4H3
• InChIKey: OKVSBKNXLMVTLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(5-methylfuran-2-yl)methyl]{[1-(2-methylpropyl)-2-phenylmethanesulfonyl-1H-imidazol-5-yl]methyl}amine
• IUPAC传统名: methyl[(5-methylfuran-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-2-furyl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 17.611473
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.340528
• LogD (pH = 7.4): 3.5658717
• Log P: 3.569655
• 摩尔折射率: 116.2336 cm^3
• 极化性: 45.286312 Å^3
• 极化表面积: 68.34 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: 0
• Log P: 4.04
• LOG S: -2.77
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 8