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

• ChemBase编号: 572575
• 分子式: C21H33N3O3S
• 平均质量: 407.57002
• 单一同位素质量: 407.22426293
• SMILES: c1(S(=O)(=O)Cc2ccccc2)n(c(cn1)CN(C(C)C)CCOC)CC(C)C
• Canonical SMILES: COCCN(C(C)C)Cc1cnc(n1CC(C)C)S(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C21H33N3O3S/c1-17(2)14-24-20(15-23(18(3)4)11-12-27-5)13-22-21(24)28(25,26)16-19-9-7-6-8-10-19/h6-10,13,17-18H,11-12,14-16H2,1-5H3
• InChIKey: IUXQMFFMBNMPKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.611471
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.460223
• LogD (pH = 7.4): 3.2795646
• Log P: 3.3117812
• 摩尔折射率: 114.2913 cm^3
• 极化性: 45.122395 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.54
• LOG S: -1.41
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 8