{[1-butyl-2-(4-methylpentanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)(1,2-oxazol-3-ylmethyl)amine

• ChemBase编号: 473102
• 分子式: C19H32N4O3S
• 平均质量: 396.54738
• 单一同位素质量: 396.2195119
• SMILES: c1(n(c(cn1)CN(Cc1nocc1)C)CCCC)S(=O)(=O)CCCC(C)C
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CCCC(C)C)CN(Cc1nocc1)C
• InChI: InChI=1S/C19H32N4O3S/c1-5-6-10-23-18(15-22(4)14-17-9-11-26-21-17)13-20-19(23)27(24,25)12-7-8-16(2)3/h9,11,13,16H,5-8,10,12,14-15H2,1-4H3
• InChIKey: CBARWXLLEUCXDZ-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)(1,2-oxazol-3-ylmethyl)amine
• IUPAC传统名: {[3-butyl-2-(4-methylpentanesulfonyl)imidazol-4-yl]methyl}(methyl)(1,2-oxazol-3-ylmethyl)amine
• 别名: ({1-butyl-2-[(4-methylpentyl)sulfonyl]-1H-imidazol-5-yl}methyl)(3-isoxazolylmethyl)methylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1500561
• LogD (pH = 7.4): 3.166263
• Log P: 3.1664736
• 摩尔折射率: 108.1528 cm^3
• 极化性: 42.27538 Å^3
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.42
• LOG S: -1.97
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 9