N-[1-(4-methanesulfonylphenyl)propyl]-5-(methoxymethyl)furan-2-carboxamide

• ChemBase编号: 738120
• 分子式: C17H21NO5S
• 平均质量: 351.41734
• 单一同位素质量: 351.11404378
• SMILES: S(=O)(=O)(c1ccc(C(NC(=O)c2oc(cc2)COC)CC)cc1)C
• Canonical SMILES: COCc1ccc(o1)C(=O)NC(c1ccc(cc1)S(=O)(=O)C)CC
• InChI: InChI=1S/C17H21NO5S/c1-4-15(12-5-8-14(9-6-12)24(3,20)21)18-17(19)16-10-7-13(23-16)11-22-2/h5-10,15H,4,11H2,1-3H3,(H,18,19)
• InChIKey: QHPRLABYKNQGNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methanesulfonylphenyl)propyl]-5-(methoxymethyl)furan-2-carboxamide
• IUPAC传统名: N-[1-(4-methanesulfonylphenyl)propyl]-5-(methoxymethyl)furan-2-carboxamide
• 别名: 5-(methoxymethyl)-N-{1-[4-(methylsulfonyl)phenyl]propyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 13.898966
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4074657
• LogD (pH = 7.4): 1.4074657
• Log P: 1.4074658
• 摩尔折射率: 91.4276 cm^3
• 极化性: 35.547966 Å^3
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.7
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 7