5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(3-methylthiophen-2-yl)methyl]furan-2-carboxamide

• ChemBase编号: 417367
• 分子式: C16H17NO3S
• 平均质量: 303.37608
• 单一同位素质量: 303.09291441
• SMILES: c1(oc(C#CC(O)(C)C)cc1)C(=O)NCc1c(ccs1)C
• Canonical SMILES: O=C(c1ccc(o1)C#CC(O)(C)C)NCc1sccc1C
• InChI: InChI=1S/C16H17NO3S/c1-11-7-9-21-14(11)10-17-15(18)13-5-4-12(20-13)6-8-16(2,3)19/h4-5,7,9,19H,10H2,1-3H3,(H,17,18)
• InChIKey: RIAQBMPUQYWYIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(3-methylthiophen-2-yl)methyl]furan-2-carboxamide
• IUPAC传统名: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(3-methylthiophen-2-yl)methyl]furan-2-carboxamide
• 别名: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(3-methyl-2-thienyl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.434757
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.5822318
• LogD (pH = 7.4): 2.5822313
• Log P: 2.5822318
• 摩尔折射率: 80.35 cm^3
• 极化性: 30.642103 Å^3
• 极化表面积: 62.47 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: 3
• 质子供体: 2
• Log P: 1.62
• LOG S: -2.8
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5