{[2-methanesulfonyl-1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}(methyl)(2-phenoxyethyl)amine

• ChemBase编号: 498720
• 分子式: C18H27N3O3S
• 平均质量: 365.49028
• 单一同位素质量: 365.17731274
• SMILES: c1(n(c(cn1)CN(CCOc1ccccc1)C)CC(C)C)S(=O)(=O)C
• Canonical SMILES: CN(Cc1cnc(n1CC(C)C)S(=O)(=O)C)CCOc1ccccc1
• InChI: InChI=1S/C18H27N3O3S/c1-15(2)13-21-16(12-19-18(21)25(4,22)23)14-20(3)10-11-24-17-8-6-5-7-9-17/h5-9,12,15H,10-11,13-14H2,1-4H3
• InChIKey: LJUKPYMAQLLJNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-methanesulfonyl-1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}(methyl)(2-phenoxyethyl)amine
• IUPAC传统名: {[2-methanesulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl}(methyl)(2-phenoxyethyl)amine
• 别名: N-{[1-isobutyl-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-N-methyl-2-phenoxyethanamine

理论计算性质

JChem

• Acid pKa: 19.311186
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8342348
• LogD (pH = 7.4): 2.3403554
• Log P: 2.352761
• 摩尔折射率: 100.103 cm^3
• 极化性: 39.590294 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: 3.07
• LOG S: -0.74
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7