[1-(4-methoxyphenyl)ethyl](methyl){[1-(3-methylbutyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}amine

• ChemBase编号: 597668
• 分子式: C22H35N3O3S
• 平均质量: 421.5966
• 单一同位素质量: 421.239913
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN(C(c1ccc(cc1)OC)C)C)CCC(C)C
• Canonical SMILES: COc1ccc(cc1)C(N(Cc1cnc(n1CCC(C)C)S(=O)(=O)C(C)C)C)C
• InChI: InChI=1S/C22H35N3O3S/c1-16(2)12-13-25-20(14-23-22(25)29(26,27)17(3)4)15-24(6)18(5)19-8-10-21(28-7)11-9-19/h8-11,14,16-18H,12-13,15H2,1-7H3
• InChIKey: HVZZONNZONDTSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(4-methoxyphenyl)ethyl](methyl){[1-(3-methylbutyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}amine
• IUPAC传统名: [1-(4-methoxyphenyl)ethyl](methyl){[3-(3-methylbutyl)-2-(propane-2-sulfonyl)imidazol-4-yl]methyl}amine
• 别名: N-{[2-(isopropylsulfonyl)-1-(3-methylbutyl)-1H-imidazol-5-yl]methyl}-1-(4-methoxyphenyl)-N-methylethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4949694
• LogD (pH = 7.4): 4.118347
• Log P: 4.1364646
• 摩尔折射率: 118.7248 cm^3
• 极化性: 46.946667 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: 4.4
• LOG S: -2.5
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7