{[1-benzyl-2-(2-methylpropanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)(oxan-4-ylmethyl)amine

• ChemBase编号: 613900
• 分子式: C22H33N3O3S
• 平均质量: 419.58072
• 单一同位素质量: 419.22426293
• SMILES: c1(S(=O)(=O)CC(C)C)n(c(cn1)CN(CC1CCOCC1)C)Cc1ccccc1
• Canonical SMILES: CN(Cc1cnc(n1Cc1ccccc1)S(=O)(=O)CC(C)C)CC1CCOCC1
• InChI: InChI=1S/C22H33N3O3S/c1-18(2)17-29(26,27)22-23-13-21(25(22)15-19-7-5-4-6-8-19)16-24(3)14-20-9-11-28-12-10-20/h4-8,13,18,20H,9-12,14-17H2,1-3H3
• InChIKey: FCIIMHCBGWJTBP-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)(oxan-4-ylmethyl)amine
• IUPAC传统名: {[3-benzyl-2-(2-methylpropanesulfonyl)imidazol-4-yl]methyl}(methyl)(oxan-4-ylmethyl)amine
• 别名: 1-[1-benzyl-2-(isobutylsulfonyl)-1H-imidazol-5-yl]-N-methyl-N-(tetrahydro-2H-pyran-4-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5614343
• LogD (pH = 7.4): 2.8795338
• Log P: 3.0071607
• 摩尔折射率: 117.3739 cm^3
• 极化性: 46.238613 Å^3
• 极化表面积: 64.43 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: 6
• 质子供体: 0
• Log P: 3.05
• LOG S: -1.73
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 8