{[2-(ethanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)(quinolin-6-ylmethyl)amine

• ChemBase编号: 547130
• 分子式: C20H26N4O3S
• 平均质量: 402.51044
• 单一同位素质量: 402.17256171
• SMILES: c1(n(c(cn1)CN(Cc1cc2c(nccc2)cc1)C)CCOC)S(=O)(=O)CC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC)CN(Cc1ccc2c(c1)cccn2)C
• InChI: InChI=1S/C20H26N4O3S/c1-4-28(25,26)20-22-13-18(24(20)10-11-27-3)15-23(2)14-16-7-8-19-17(12-16)6-5-9-21-19/h5-9,12-13H,4,10-11,14-15H2,1-3H3
• InChIKey: VPLMUBZHPVIDGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(ethanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)(quinolin-6-ylmethyl)amine
• IUPAC传统名: {[2-(ethanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}(methyl)(quinolin-6-ylmethyl)amine
• 别名: 1-[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]-N-methyl-N-(6-quinolinylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 19.792173
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2558837
• LogD (pH = 7.4): 1.7951035
• Log P: 1.8085577
• 摩尔折射率: 110.0496 cm^3
• 极化性: 44.366695 Å^3
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.55
• LOG S: -0.86
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 7