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

• ChemBase编号: 421211
• 分子式: C18H27N3O4S
• 平均质量: 381.48968
• 单一同位素质量: 381.17222736
• SMILES: c1(n(c(cn1)CN(CCOc1ccccc1)C)CCOC)S(=O)(=O)CC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC)CN(CCOc1ccccc1)C
• InChI: InChI=1S/C18H27N3O4S/c1-4-26(22,23)18-19-14-16(21(18)11-12-24-3)15-20(2)10-13-25-17-8-6-5-7-9-17/h5-9,14H,4,10-13,15H2,1-3H3
• InChIKey: RLDZJPZUFGOXHD-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)(2-phenoxyethyl)amine
• IUPAC传统名: {[2-(ethanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}(methyl)(2-phenoxyethyl)amine
• 别名: N-{[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N-methyl-2-phenoxyethanamine

理论计算性质

JChem

• Acid pKa: 19.792175
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0549997
• LogD (pH = 7.4): 1.5581965
• Log P: 1.5704795
• 摩尔折射率: 102.0679 cm^3
• 极化性: 40.298294 Å^3
• 极化表面积: 73.66 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: 7
• 质子供体: 0
• Log P: 1.93
• LOG S: -0.47
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 9