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

• ChemBase编号: 351718
• 分子式: C18H28N4O2S2
• 平均质量: 396.57052
• 单一同位素质量: 396.16536816
• SMILES: c1(S(=O)(=O)CC2CCC2)n(c(cn1)CN(Cc1nccs1)C)CCCC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CC1CCC1)CN(Cc1nccs1)C
• InChI: InChI=1S/C18H28N4O2S2/c1-3-4-9-22-16(12-21(2)13-17-19-8-10-25-17)11-20-18(22)26(23,24)14-15-6-5-7-15/h8,10-11,15H,3-7,9,12-14H2,1-2H3
• InChIKey: PUZMPKRQICJXKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 41.508358 Å^3
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6037164
• LogD (pH = 7.4): 2.6218388
• Log P: 2.6220748
• 摩尔折射率: 105.2882 cm^3

Provided by Chembridge

• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 0
• Log P: 2.81
• LOG S: -1.93