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

• ChemBase编号: 846306
• 分子式: C17H20N2O5S
• 平均质量: 364.4161
• 单一同位素质量: 364.10929275
• SMILES: S(=O)(=O)(NC1CCOC1)c1cc(C(=O)NCc2oc(cc2)C)ccc1
• Canonical SMILES: Cc1ccc(o1)CNC(=O)c1cccc(c1)S(=O)(=O)NC1COCC1
• InChI: InChI=1S/C17H20N2O5S/c1-12-5-6-15(24-12)10-18-17(20)13-3-2-4-16(9-13)25(21,22)19-14-7-8-23-11-14/h2-6,9,14,19H,7-8,10-11H2,1H3,(H,18,20)
• InChIKey: XHWJYUGRVFUABQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.865892
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7627598
• LogD (pH = 7.4): 0.7614628
• Log P: 0.76277643
• 摩尔折射率: 92.851 cm^3
• 极化性: 35.913963 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: 1.5
• LOG S: -3.14
• 极化表面积: 97.64 Å^2
• 可自由旋转的化学键: 5