N-[1-(4-methanesulfonylphenyl)propyl]-3-methylfuran-2-carboxamide

• ChemBase编号: 383571
• 分子式: C16H19NO4S
• 平均质量: 321.39136
• 单一同位素质量: 321.10347909
• SMILES: S(=O)(=O)(c1ccc(C(NC(=O)c2c(cco2)C)CC)cc1)C
• Canonical SMILES: CCC(c1ccc(cc1)S(=O)(=O)C)NC(=O)c1occc1C
• InChI: InChI=1S/C16H19NO4S/c1-4-14(17-16(18)15-11(2)9-10-21-15)12-5-7-13(8-6-12)22(3,19)20/h5-10,14H,4H2,1-3H3,(H,17,18)
• InChIKey: CTQXESPSQNIANW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methanesulfonylphenyl)propyl]-3-methylfuran-2-carboxamide
• IUPAC传统名: N-[1-(4-methanesulfonylphenyl)propyl]-3-methylfuran-2-carboxamide
• 别名: 3-methyl-N-{1-[4-(methylsulfonyl)phenyl]propyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 14.5813465
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1251092
• LogD (pH = 7.4): 2.1251092
• Log P: 2.1251092
• 摩尔折射率: 85.0242 cm^3
• 极化性: 32.92038 Å^3
• 极化表面积: 76.38 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: 4
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.1
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5