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

• ChemBase编号: 570846
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: c1(n(c(cn1)CN(C1CCOC1)C)CCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1CCc1ccccc1)CN(C1COCC1)C
• InChI: InChI=1S/C19H27N3O3S/c1-3-26(23,24)19-20-13-18(14-21(2)17-10-12-25-15-17)22(19)11-9-16-7-5-4-6-8-16/h4-8,13,17H,3,9-12,14-15H2,1-2H3
• InChIKey: QSHQCGBRSBUKRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.79306
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4632283
• LogD (pH = 7.4): 1.8787904
• Log P: 1.8877661
• 摩尔折射率: 103.4499 cm^3
• 极化性: 40.643063 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.26
• LOG S: -0.45
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7