N-(2-{2-[5-(hydroxymethyl)furan-2-yl]-1H-imidazol-1-yl}ethyl)-N-methylmethanesulfonamide

• ChemBase编号: 375652
• 分子式: C12H17N3O4S
• 平均质量: 299.34608
• 单一同位素质量: 299.09397704
• SMILES: S(=O)(=O)(N(CCn1c(c2oc(cc2)CO)ncc1)C)C
• Canonical SMILES: OCc1ccc(o1)c1nccn1CCN(S(=O)(=O)C)C
• InChI: InChI=1S/C12H17N3O4S/c1-14(20(2,17)18)7-8-15-6-5-13-12(15)11-4-3-10(9-16)19-11/h3-6,16H,7-9H2,1-2H3
• InChIKey: WQSRCQBFCNPJLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{2-[5-(hydroxymethyl)furan-2-yl]-1H-imidazol-1-yl}ethyl)-N-methylmethanesulfonamide
• IUPAC传统名: N-(2-{2-[5-(hydroxymethyl)furan-2-yl]imidazol-1-yl}ethyl)-N-methylmethanesulfonamide
• 别名: N-(2-{2-[5-(hydroxymethyl)-2-furyl]-1H-imidazol-1-yl}ethyl)-N-methylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 13.705783
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.029576
• LogD (pH = 7.4): -0.94452673
• Log P: -0.9433022
• 摩尔折射率: 83.9867 cm^3
• 极化性: 29.495394 Å^3
• 极化表面积: 88.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.97
• LOG S: -1.86
• 极化表面积: 88.57 Å^2
• 可自由旋转的化学键: 5