{[2-(ethanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(furan-2-ylmethyl)methylamine

• ChemBase编号: 374487
• 分子式: C15H23N3O4S
• 平均质量: 341.42582
• 单一同位素质量: 341.14092723
• SMILES: c1(n(c(cn1)CN(Cc1occc1)C)CCOC)S(=O)(=O)CC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC)CN(Cc1ccco1)C
• InChI: InChI=1S/C15H23N3O4S/c1-4-23(19,20)15-16-10-13(18(15)7-9-21-3)11-17(2)12-14-6-5-8-22-14/h5-6,8,10H,4,7,9,11-12H2,1-3H3
• InChIKey: OUIYLDKRMVDSAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(ethanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(furan-2-ylmethyl)methylamine
• IUPAC传统名: {[2-(ethanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}(furan-2-ylmethyl)methylamine
• 别名: 1-[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]-N-(2-furylmethyl)-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 19.792173
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.51220703
• LogD (pH = 7.4): 0.7079839
• Log P: 0.7111497
• 摩尔折射率: 88.5192 cm^3
• 极化性: 34.678726 Å^3
• 极化表面积: 77.57 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: 0.84
• LOG S: 0.35
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 7