5-methyl-N-{4-[2-(prop-2-en-1-ylsulfanyl)propanamido]phenyl}furan-3-carboxamide

• ChemBase编号: 832163
• 分子式: C18H20N2O3S
• 平均质量: 344.428
• 单一同位素质量: 344.11946351
• SMILES: c1(C(=O)Nc2ccc(NC(=O)C(SCC=C)C)cc2)cc(oc1)C
• Canonical SMILES: C=CCSC(C(=O)Nc1ccc(cc1)NC(=O)c1coc(c1)C)C
• InChI: InChI=1S/C18H20N2O3S/c1-4-9-24-13(3)17(21)19-15-5-7-16(8-6-15)20-18(22)14-10-12(2)23-11-14/h4-8,10-11,13H,1,9H2,2-3H3,(H,19,21)(H,20,22)
• InChIKey: MLQQAHRDYXPWPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{4-[2-(prop-2-en-1-ylsulfanyl)propanamido]phenyl}furan-3-carboxamide
• IUPAC传统名: 5-methyl-N-{4-[2-(prop-2-en-1-ylsulfanyl)propanamido]phenyl}furan-3-carboxamide
• 别名: N-(4-{[2-(allylthio)propanoyl]amino}phenyl)-5-methyl-3-furamide

理论计算性质

JChem

• Acid pKa: 12.37021
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.4524586
• LogD (pH = 7.4): 3.452454
• Log P: 3.4524586
• 摩尔折射率: 100.3036 cm^3
• 极化性: 36.64561 Å^3
• 极化表面积: 71.34 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: 3
• 质子供体: 2
• Log P: 2.78
• LOG S: -4.09
• 极化表面积: 71.34 Å^2
• 可自由旋转的化学键: 7