[(1-butyl-2-cyclobutylmethanesulfonyl-1H-imidazol-5-yl)methyl](methyl)[(5-methylfuran-2-yl)methyl]amine

• ChemBase编号: 546283
• 分子式: C20H31N3O3S
• 平均质量: 393.54344
• 单一同位素质量: 393.20861287
• SMILES: c1(S(=O)(=O)CC2CCC2)n(c(cn1)CN(Cc1oc(cc1)C)C)CCCC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CC1CCC1)CN(Cc1ccc(o1)C)C
• InChI: InChI=1S/C20H31N3O3S/c1-4-5-11-23-18(13-22(3)14-19-10-9-16(2)26-19)12-21-20(23)27(24,25)15-17-7-6-8-17/h9-10,12,17H,4-8,11,13-15H2,1-3H3
• InChIKey: PEJJHDNWXYSCGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-butyl-2-cyclobutylmethanesulfonyl-1H-imidazol-5-yl)methyl](methyl)[(5-methylfuran-2-yl)methyl]amine
• IUPAC传统名: [(3-butyl-2-cyclobutylmethanesulfonylimidazol-4-yl)methyl](methyl)[(5-methylfuran-2-yl)methyl]amine
• 别名: ({1-butyl-2-[(cyclobutylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)methyl[(5-methyl-2-furyl)methyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9198968
• LogD (pH = 7.4): 3.1461213
• Log P: 3.1499236
• 摩尔折射率: 108.2934 cm^3
• 极化性: 42.34302 Å^3
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.14
• LOG S: -2.73
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 8