{[1-butyl-2-(4-methylpentanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)[3-(morpholin-4-yl)propyl]amine

• ChemBase编号: 660704
• 分子式: C22H42N4O3S
• 平均质量: 442.65888
• 单一同位素质量: 442.29776222
• SMILES: c1(n(c(cn1)CN(CCCN1CCOCC1)C)CCCC)S(=O)(=O)CCCC(C)C
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CCCC(C)C)CN(CCCN1CCOCC1)C
• InChI: InChI=1S/C22H42N4O3S/c1-5-6-12-26-21(18-23-22(26)30(27,28)17-7-9-20(2)3)19-24(4)10-8-11-25-13-15-29-16-14-25/h18,20H,5-17,19H2,1-4H3
• InChIKey: IIXPOJFSSYHDGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-butyl-2-(4-methylpentanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)[3-(morpholin-4-yl)propyl]amine
• IUPAC传统名: {[3-butyl-2-(4-methylpentanesulfonyl)imidazol-4-yl]methyl}(methyl)[3-(morpholin-4-yl)propyl]amine
• 别名: ({1-butyl-2-[(4-methylpentyl)sulfonyl]-1H-imidazol-5-yl}methyl)methyl[3-(4-morpholinyl)propyl]amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6090473
• LogD (pH = 7.4): 2.7773137
• Log P: 2.8560872
• 摩尔折射率: 124.5794 cm^3
• 极化性: 49.223114 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.31
• LOG S: -1.02
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 11