{[1-butyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}[1-(dimethyl-1,3-thiazol-4-yl)ethyl]methylamine

• ChemBase编号: 463720
• 分子式: C18H30N4O2S2
• 平均质量: 398.5864
• 单一同位素质量: 398.18101822
• SMILES: c1(n(c(cn1)CN(C(c1nc(sc1C)C)C)C)CCCC)S(=O)(=O)CC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CC)CN(C(c1nc(sc1C)C)C)C
• InChI: InChI=1S/C18H30N4O2S2/c1-7-9-10-22-16(11-19-18(22)26(23,24)8-2)12-21(6)13(3)17-14(4)25-15(5)20-17/h11,13H,7-10,12H2,1-6H3
• InChIKey: SELYICNUMRBJNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-butyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}[1-(dimethyl-1,3-thiazol-4-yl)ethyl]methylamine
• IUPAC传统名: {[3-butyl-2-(ethanesulfonyl)imidazol-4-yl]methyl}[1-(dimethyl-1,3-thiazol-4-yl)ethyl]methylamine
• 别名: N-{[1-butyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]methyl}-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine

理论计算性质

JChem

• Acid pKa: 19.793205
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0396311
• LogD (pH = 7.4): 3.098921
• Log P: 3.0997322
• 摩尔折射率: 107.6355 cm^3
• 极化性: 42.067764 Å^3
• 极化表面积: 68.09 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: 3.06
• LOG S: -1.91
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 6