benzyl({[2-methanesulfonyl-1-(2-methylpropyl)-1H-imidazol-5-yl]methyl})(2-phenylethyl)amine

• ChemBase编号: 530901
• 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(Cc1ccccc1)CCc1ccccc1)CC(C)C)S(=O)(=O)C
• Canonical SMILES: CC(Cn1c(cnc1S(=O)(=O)C)CN(Cc1ccccc1)CCc1ccccc1)C
• InChI: InChI=1S/C24H31N3O2S/c1-20(2)17-27-23(16-25-24(27)30(3,28)29)19-26(18-22-12-8-5-9-13-22)15-14-21-10-6-4-7-11-21/h4-13,16,20H,14-15,17-19H2,1-3H3
• InChIKey: NFLFLXDQXBWPJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl({[2-methanesulfonyl-1-(2-methylpropyl)-1H-imidazol-5-yl]methyl})(2-phenylethyl)amine
• IUPAC传统名: benzyl({[2-methanesulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl})(2-phenylethyl)amine
• 别名: N-benzyl-N-{[1-isobutyl-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-2-phenylethanamine

理论计算性质

JChem

• Acid pKa: 19.311186
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3727548
• LogD (pH = 7.4): 4.3905573
• Log P: 4.446319
• 摩尔折射率: 123.531 cm^3
• 极化性: 48.43221 Å^3
• 极化表面积: 55.2 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: 5
• 质子供体: 0
• Log P: 4.9
• LOG S: -2.75
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 8