{[1-benzyl-2-(2-methylpropanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amine

• ChemBase编号: 497752
• 分子式: C20H27N5O3S
• 平均质量: 417.52508
• 单一同位素质量: 417.18346075
• SMILES: c1(S(=O)(=O)CC(C)C)n(c(cn1)CN(Cc1nonc1C)C)Cc1ccccc1
• Canonical SMILES: CN(Cc1cnc(n1Cc1ccccc1)S(=O)(=O)CC(C)C)Cc1nonc1C
• InChI: InChI=1S/C20H27N5O3S/c1-15(2)14-29(26,27)20-21-10-18(25(20)11-17-8-6-5-7-9-17)12-24(4)13-19-16(3)22-28-23-19/h5-10,15H,11-14H2,1-4H3
• InChIKey: UIDYYTORDHLHTG-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)[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amine
• IUPAC传统名: {[3-benzyl-2-(2-methylpropanesulfonyl)imidazol-4-yl]methyl}(methyl)[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amine
• 别名: 1-[1-benzyl-2-(isobutylsulfonyl)-1H-imidazol-5-yl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0998423
• LogD (pH = 7.4): 2.111385
• Log P: 2.1115344
• 摩尔折射率: 113.1329 cm^3
• 极化性: 43.56327 Å^3
• 极化表面积: 94.12 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: 8
• 质子供体: 0
• Log P: 2.81
• LOG S: -1.47
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 8