{[2-methanesulfonyl-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}[1-(2-methoxyphenyl)ethyl]methylamine

• ChemBase编号: 569850
• 分子式: C24H31N3O3S
• 平均质量: 441.58624
• 单一同位素质量: 441.20861287
• SMILES: c1(n(c(cn1)CN(C(c1c(OC)cccc1)C)C)CCCc1ccccc1)S(=O)(=O)C
• Canonical SMILES: COc1ccccc1C(N(Cc1cnc(n1CCCc1ccccc1)S(=O)(=O)C)C)C
• InChI: InChI=1S/C24H31N3O3S/c1-19(22-14-8-9-15-23(22)30-3)26(2)18-21-17-25-24(31(4,28)29)27(21)16-10-13-20-11-6-5-7-12-20/h5-9,11-12,14-15,17,19H,10,13,16,18H2,1-4H3
• InChIKey: ANXHFYLBPBPAFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-methanesulfonyl-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}[1-(2-methoxyphenyl)ethyl]methylamine
• IUPAC传统名: {[2-methanesulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl}[1-(2-methoxyphenyl)ethyl]methylamine
• 别名: 1-(2-methoxyphenyl)-N-methyl-N-{[2-(methylsulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}ethanamine

理论计算性质

JChem

• Acid pKa: 19.311296
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6201239
• LogD (pH = 7.4): 3.9004362
• Log P: 3.9054883
• 摩尔折射率: 125.2698 cm^3
• 极化性: 49.099728 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: 4.05
• LOG S: -2.36
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 8