{[1-butyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}[(2-chlorophenyl)methyl]methylamine

• ChemBase编号: 750055
• 分子式: C18H26ClN3O2S
• 平均质量: 383.93594
• 单一同位素质量: 383.14342577
• SMILES: c1(n(c(cn1)CN(Cc1c(Cl)cccc1)C)CCCC)S(=O)(=O)CC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CC)CN(Cc1ccccc1Cl)C
• InChI: InChI=1S/C18H26ClN3O2S/c1-4-6-11-22-16(12-20-18(22)25(23,24)5-2)14-21(3)13-15-9-7-8-10-17(15)19/h7-10,12H,4-6,11,13-14H2,1-3H3
• InChIKey: HENZEZYWTRHQFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-butyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}[(2-chlorophenyl)methyl]methylamine
• IUPAC传统名: {[3-butyl-2-(ethanesulfonyl)imidazol-4-yl]methyl}[(2-chlorophenyl)methyl]methylamine
• 别名: 1-[1-butyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]-N-(2-chlorobenzyl)-N-methylmethanamine

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 4.17
• LOG S: -1.96
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5

JChem

• LogD (pH = 5.5): 3.537678
• LogD (pH = 7.4): 3.6245937
• Log P: 3.6258223
• 摩尔折射率: 103.7632 cm^3
• 极化性: 40.781433 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 19.793205
• 质子受体: 4
• 质子供体: 0