N-[(5-methylfuran-2-yl)methyl]-4-[(oxolan-3-yl)sulfamoyl]benzamide

• ChemBase编号: 343258
• 分子式: C17H20N2O5S
• 平均质量: 364.4161
• 单一同位素质量: 364.10929275
• SMILES: S(=O)(=O)(NC1CCOC1)c1ccc(C(=O)NCc2oc(cc2)C)cc1
• Canonical SMILES: Cc1ccc(o1)CNC(=O)c1ccc(cc1)S(=O)(=O)NC1COCC1
• InChI: InChI=1S/C17H20N2O5S/c1-12-2-5-15(24-12)10-18-17(20)13-3-6-16(7-4-13)25(21,22)19-14-8-9-23-11-14/h2-7,14,19H,8-11H2,1H3,(H,18,20)
• InChIKey: JFUYDBGBYXSKMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylfuran-2-yl)methyl]-4-[(oxolan-3-yl)sulfamoyl]benzamide
• IUPAC传统名: N-[(5-methylfuran-2-yl)methyl]-4-[(oxolan-3-yl)sulfamoyl]benzamide
• 别名: N-[(5-methyl-2-furyl)methyl]-4-[(tetrahydro-3-furanylamino)sulfonyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.879279
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.76276034
• LogD (pH = 7.4): 0.7615026
• Log P: 0.76277643
• 摩尔折射率: 92.851 cm^3
• 极化性: 35.91445 Å^3
• 极化表面积: 97.64 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: 2
• Log P: 1.55
• LOG S: -3.18
• 极化表面积: 97.64 Å^2
• 可自由旋转的化学键: 5