4-{1-[2-(furan-2-yl)ethyl]-1H-imidazol-2-yl}-N-methylbenzene-1-sulfonamide

• ChemBase编号: 634966
• 分子式: C16H17N3O3S
• 平均质量: 331.38948
• 单一同位素质量: 331.09906242
• SMILES: S(=O)(=O)(c1ccc(c2n(ccn2)CCc2occc2)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)c1nccn1CCc1ccco1
• InChI: InChI=1S/C16H17N3O3S/c1-17-23(20,21)15-6-4-13(5-7-15)16-18-9-11-19(16)10-8-14-3-2-12-22-14/h2-7,9,11-12,17H,8,10H2,1H3
• InChIKey: SFLSAWUFILFVSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[2-(furan-2-yl)ethyl]-1H-imidazol-2-yl}-N-methylbenzene-1-sulfonamide
• IUPAC传统名: 4-{1-[2-(furan-2-yl)ethyl]imidazol-2-yl}-N-methylbenzenesulfonamide
• 别名: 4-{1-[2-(2-furyl)ethyl]-1H-imidazol-2-yl}-N-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.052996
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.233477
• LogD (pH = 7.4): 1.7593901
• Log P: 1.7776084
• 摩尔折射率: 97.9346 cm^3
• 极化性: 34.517998 Å^3
• 极化表面积: 77.13 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: 4
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.38
• 极化表面积: 77.13 Å^2
• 可自由旋转的化学键: 5