{[1-benzyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)[2-(4-methylphenoxy)ethyl]amine

• ChemBase编号: 480689
• 分子式: C23H29N3O3S
• 平均质量: 427.55966
• 单一同位素质量: 427.1929628
• SMILES: c1(n(c(cn1)CN(CCOc1ccc(cc1)C)C)Cc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1Cc1ccccc1)CN(CCOc1ccc(cc1)C)C
• InChI: InChI=1S/C23H29N3O3S/c1-4-30(27,28)23-24-16-21(26(23)17-20-8-6-5-7-9-20)18-25(3)14-15-29-22-12-10-19(2)11-13-22/h5-13,16H,4,14-15,17-18H2,1-3H3
• InChIKey: JWUBLJCOJXZKDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-benzyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)[2-(4-methylphenoxy)ethyl]amine
• IUPAC传统名: {[3-benzyl-2-(ethanesulfonyl)imidazol-4-yl]methyl}(methyl)[2-(4-methylphenoxy)ethyl]amine
• 别名: N-{[1-benzyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]methyl}-N-methyl-2-(4-methylphenoxy)ethanamine

理论计算性质

JChem

• Acid pKa: 19.790823
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3312147
• LogD (pH = 7.4): 3.8427157
• Log P: 3.8553495
• 摩尔折射率: 120.6782 cm^3
• 极化性: 47.2602 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: 4.41
• LOG S: -2.71
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 9