4-(5-methylfuran-2-yl)-N-[2-(2-methylpropanesulfonyl)ethyl]benzamide

• ChemBase编号: 586971
• 分子式: C18H23NO4S
• 平均质量: 349.44452
• 单一同位素质量: 349.13477922
• SMILES: S(=O)(=O)(CCNC(=O)c1ccc(c2oc(cc2)C)cc1)CC(C)C
• Canonical SMILES: CC(CS(=O)(=O)CCNC(=O)c1ccc(cc1)c1ccc(o1)C)C
• InChI: InChI=1S/C18H23NO4S/c1-13(2)12-24(21,22)11-10-19-18(20)16-7-5-15(6-8-16)17-9-4-14(3)23-17/h4-9,13H,10-12H2,1-3H3,(H,19,20)
• InChIKey: ZVUJYVWUPMCGJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methylfuran-2-yl)-N-[2-(2-methylpropanesulfonyl)ethyl]benzamide
• IUPAC传统名: 4-(5-methylfuran-2-yl)-N-[2-(2-methylpropanesulfonyl)ethyl]benzamide
• 别名: N-[2-(isobutylsulfonyl)ethyl]-4-(5-methyl-2-furyl)benzamide

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 2.82
• LOG S: -4.16
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4

JChem

• LogD (pH = 5.5): 2.0307803
• LogD (pH = 7.4): 2.0307803
• Log P: 2.0307803
• 摩尔折射率: 94.4385 cm^3
• 极化性: 37.960365 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.604587
• 质子受体: 3
• 质子供体: 1