N-methyl-N-{[5-(4-phenyl-1H-imidazol-5-yl)furan-2-yl]methyl}methanesulfonamide

• ChemBase编号: 554397
• 分子式: C16H17N3O3S
• 平均质量: 331.38948
• 单一同位素质量: 331.09906242
• SMILES: S(=O)(=O)(N(Cc1oc(c2c(nc[nH]2)c2ccccc2)cc1)C)C
• Canonical SMILES: CN(S(=O)(=O)C)Cc1ccc(o1)c1[nH]cnc1c1ccccc1
• InChI: InChI=1S/C16H17N3O3S/c1-19(23(2,20)21)10-13-8-9-14(22-13)16-15(17-11-18-16)12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H,17,18)
• InChIKey: ZOGILTDLMAHKDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[5-(4-phenyl-1H-imidazol-5-yl)furan-2-yl]methyl}methanesulfonamide
• IUPAC传统名: N-methyl-N-{[5-(5-phenyl-3H-imidazol-4-yl)furan-2-yl]methyl}methanesulfonamide
• 别名: N-methyl-N-{[5-(4-phenyl-1H-imidazol-5-yl)-2-furyl]methyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.361192
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0292144
• LogD (pH = 7.4): 1.0976502
• Log P: 1.0986557
• 摩尔折射率: 87.474 cm^3
• 极化性: 36.74052 Å^3
• 极化表面积: 79.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.47
• LOG S: -4.58
• 极化表面积: 79.2 Å^2
• 可自由旋转的化学键: 4