{[1-benzyl-2-(2-methylpropanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)(1,2-oxazol-5-ylmethyl)amine

• ChemBase编号: 600957
• 分子式: C20H26N4O3S
• 平均质量: 402.51044
• 单一同位素质量: 402.17256171
• SMILES: c1(S(=O)(=O)CC(C)C)n(c(cn1)CN(Cc1oncc1)C)Cc1ccccc1
• Canonical SMILES: CN(Cc1cnc(n1Cc1ccccc1)S(=O)(=O)CC(C)C)Cc1ccno1
• InChI: InChI=1S/C20H26N4O3S/c1-16(2)15-28(25,26)20-21-11-18(13-23(3)14-19-9-10-22-27-19)24(20)12-17-7-5-4-6-8-17/h4-11,16H,12-15H2,1-3H3
• InChIKey: VZLGDXZLGOREHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-benzyl-2-(2-methylpropanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)(1,2-oxazol-5-ylmethyl)amine
• IUPAC传统名: {[3-benzyl-2-(2-methylpropanesulfonyl)imidazol-4-yl]methyl}(methyl)(1,2-oxazol-5-ylmethyl)amine
• 别名: 1-[1-benzyl-2-(isobutylsulfonyl)-1H-imidazol-5-yl]-N-(5-isoxazolylmethyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5130925
• LogD (pH = 7.4): 2.5932693
• Log P: 2.5943935
• 摩尔折射率: 110.0125 cm^3
• 极化性: 42.653828 Å^3
• 极化表面积: 81.23 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: 7
• 质子供体: 0
• Log P: 2.55
• LOG S: -1.49
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 8