2-{5-[5-(hydroxymethyl)furan-2-yl]-4-phenyl-1H-imidazol-1-yl}-N,N-dimethylethane-1-sulfonamide

• ChemBase编号: 864472
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: S(=O)(=O)(CCn1c(c2oc(cc2)CO)c(nc1)c1ccccc1)N(C)C
• Canonical SMILES: OCc1ccc(o1)c1n(cnc1c1ccccc1)CCS(=O)(=O)N(C)C
• InChI: InChI=1S/C18H21N3O4S/c1-20(2)26(23,24)11-10-21-13-19-17(14-6-4-3-5-7-14)18(21)16-9-8-15(12-22)25-16/h3-9,13,22H,10-12H2,1-2H3
• InChIKey: ZXMDVXWZLMFKFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[5-(hydroxymethyl)furan-2-yl]-4-phenyl-1H-imidazol-1-yl}-N,N-dimethylethane-1-sulfonamide
• IUPAC传统名: 2-{5-[5-(hydroxymethyl)furan-2-yl]-4-phenylimidazol-1-yl}-N,N-dimethylethanesulfonamide
• 别名: 2-{5-[5-(hydroxymethyl)-2-furyl]-4-phenyl-1H-imidazol-1-yl}-N,N-dimethylethanesulfonamide

理论计算性质

JChem

• Acid pKa: 13.74382
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.73670244
• LogD (pH = 7.4): 0.7837772
• Log P: 0.78441894
• 摩尔折射率: 98.7868 cm^3
• 极化性: 41.037655 Å^3
• 极化表面积: 88.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.27
• 极化表面积: 88.57 Å^2
• 可自由旋转的化学键: 6