{[2-(ethanesulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}(methyl)(2-phenylethyl)amine

• ChemBase编号: 418783
• 分子式: C24H31N3O2S
• 平均质量: 425.58684
• 单一同位素质量: 425.21369825
• SMILES: c1(n(c(cn1)CN(CCc1ccccc1)C)CCCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1CCCc1ccccc1)CN(CCc1ccccc1)C
• InChI: InChI=1S/C24H31N3O2S/c1-3-30(28,29)24-25-19-23(20-26(2)18-16-22-13-8-5-9-14-22)27(24)17-10-15-21-11-6-4-7-12-21/h4-9,11-14,19H,3,10,15-18,20H2,1-2H3
• InChIKey: VLVBLXSZILDTQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.793201
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3092594
• LogD (pH = 7.4): 4.3798504
• Log P: 4.444243
• 摩尔折射率: 123.8084 cm^3
• 极化性: 48.357563 Å^3
• 极化表面积: 55.2 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: 5
• 质子供体: 0
• Log P: 4.68
• LOG S: -3.88
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 10