N-[2-(N-methylmethanesulfonamido)ethyl]-5-(4-methylphenyl)furan-2-carboxamide

• ChemBase编号: 671519
• 分子式: C16H20N2O4S
• 平均质量: 336.406
• 单一同位素质量: 336.11437813
• SMILES: S(=O)(=O)(N(CCNC(=O)c1oc(cc1)c1ccc(cc1)C)C)C
• Canonical SMILES: Cc1ccc(cc1)c1ccc(o1)C(=O)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C16H20N2O4S/c1-12-4-6-13(7-5-12)14-8-9-15(22-14)16(19)17-10-11-18(2)23(3,20)21/h4-9H,10-11H2,1-3H3,(H,17,19)
• InChIKey: JZMQWLYXIFOUBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(N-methylmethanesulfonamido)ethyl]-5-(4-methylphenyl)furan-2-carboxamide
• IUPAC传统名: N-[2-(N-methylmethanesulfonamido)ethyl]-5-(4-methylphenyl)furan-2-carboxamide
• 别名: N-{2-[methyl(methylsulfonyl)amino]ethyl}-5-(4-methylphenyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.558035
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.92903435
• LogD (pH = 7.4): 0.92903435
• Log P: 0.92903435
• 摩尔折射率: 88.3702 cm^3
• 极化性: 35.43267 Å^3
• 极化表面积: 79.62 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: 2.4
• LOG S: -3.7
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 5