N-(furan-2-ylmethyl)-2-(4-methanesulfonylphenyl)-N-(3-methylbutan-2-yl)acetamide

• ChemBase编号: 652138
• 分子式: C19H25NO4S
• 平均质量: 363.4711
• 单一同位素质量: 363.15042929
• SMILES: S(=O)(=O)(c1ccc(CC(=O)N(C(C(C)C)C)Cc2occc2)cc1)C
• Canonical SMILES: CC(C(N(C(=O)Cc1ccc(cc1)S(=O)(=O)C)Cc1ccco1)C)C
• InChI: InChI=1S/C19H25NO4S/c1-14(2)15(3)20(13-17-6-5-11-24-17)19(21)12-16-7-9-18(10-8-16)25(4,22)23/h5-11,14-15H,12-13H2,1-4H3
• InChIKey: HDMAPOXHSKFAFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-2-(4-methanesulfonylphenyl)-N-(3-methylbutan-2-yl)acetamide
• IUPAC传统名: N-(furan-2-ylmethyl)-2-(4-methanesulfonylphenyl)-N-(3-methylbutan-2-yl)acetamide
• 别名: N-(1,2-dimethylpropyl)-N-(2-furylmethyl)-2-[4-(methylsulfonyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 19.698215
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5373101
• LogD (pH = 7.4): 2.5373101
• Log P: 2.5373101
• 摩尔折射率: 98.1513 cm^3
• 极化性: 38.708546 Å^3
• 极化表面积: 67.59 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: 4
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.52
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 7