[(1-butyl-2-cyclobutylmethanesulfonyl-1H-imidazol-5-yl)methyl](methyl)[(3-methylthiophen-2-yl)methyl]amine

• ChemBase编号: 389824
• 分子式: C20H31N3O2S2
• 平均质量: 409.60904
• 单一同位素质量: 409.18576925
• SMILES: c1(S(=O)(=O)CC2CCC2)n(c(cn1)CN(Cc1c(ccs1)C)C)CCCC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CC1CCC1)CN(Cc1sccc1C)C
• InChI: InChI=1S/C20H31N3O2S2/c1-4-5-10-23-18(13-22(3)14-19-16(2)9-11-26-19)12-21-20(23)27(24,25)15-17-7-6-8-17/h9,11-12,17H,4-8,10,13-15H2,1-3H3
• InChIKey: KZBDIOSLDIJMJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.654229
• LogD (pH = 7.4): 4.2971787
• Log P: 4.316418
• 摩尔折射率: 112.6839 cm^3
• 极化性: 44.120197 Å^3
• 极化表面积: 55.2 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: 5
• 质子供体: 0
• Log P: 4.56
• LOG S: -2.73
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 8