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

• ChemBase编号: 584368
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: c1(S(=O)(=O)Cc2ccccc2)n(c(cn1)CN(CCOC)C)CC(C)C
• Canonical SMILES: COCCN(Cc1cnc(n1CC(C)C)S(=O)(=O)Cc1ccccc1)C
• InChI: InChI=1S/C19H29N3O3S/c1-16(2)13-22-18(14-21(3)10-11-25-4)12-20-19(22)26(23,24)15-17-8-6-5-7-9-17/h5-9,12,16H,10-11,13-15H2,1-4H3
• InChIKey: WUTARFPPWAGPHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)(methyl){[1-(2-methylpropyl)-2-phenylmethanesulfonyl-1H-imidazol-5-yl]methyl}amine
• IUPAC传统名: (2-methoxyethyl)(methyl){[3-(2-methylpropyl)-2-phenylmethanesulfonylimidazol-4-yl]methyl}amine
• 别名: N-{[2-(benzylsulfonyl)-1-isobutyl-1H-imidazol-5-yl]methyl}-2-methoxy-N-methylethanamine

理论计算性质

JChem

• Acid pKa: 17.611477
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1014228
• LogD (pH = 7.4): 2.5290089
• Log P: 2.5383983
• 摩尔折射率: 105.1239 cm^3
• 极化性: 41.441475 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.71
• LOG S: -0.97
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 8