[(1-butyl-2-cyclobutylmethanesulfonyl-1H-imidazol-5-yl)methyl][2-(diethylamino)ethyl]methylamine

• ChemBase编号: 432448
• 分子式: C20H38N4O2S
• 平均质量: 398.60632
• 单一同位素质量: 398.27154748
• SMILES: c1(S(=O)(=O)CC2CCC2)n(c(cn1)CN(CCN(CC)CC)C)CCCC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CC1CCC1)CN(CCN(CC)CC)C
• InChI: InChI=1S/C20H38N4O2S/c1-5-8-12-24-19(16-22(4)13-14-23(6-2)7-3)15-21-20(24)27(25,26)17-18-10-9-11-18/h15,18H,5-14,16-17H2,1-4H3
• InChIKey: XYNXAZFYTPHACW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.20432487
• LogD (pH = 7.4): 1.9778161
• Log P: 2.897903
• 摩尔折射率: 113.6565 cm^3
• 极化性: 44.844414 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.21
• LOG S: -1.09
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 8