5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methyl-N-(thiophen-3-ylmethyl)furan-2-carboxamide

• ChemBase编号: 431352
• 分子式: C16H17NO3S
• 平均质量: 303.37608
• 单一同位素质量: 303.09291441
• SMILES: c1(C(=O)N(Cc2cscc2)C)oc(C#CC(O)(C)C)cc1
• Canonical SMILES: CN(C(=O)c1ccc(o1)C#CC(O)(C)C)Cc1cscc1
• InChI: InChI=1S/C16H17NO3S/c1-16(2,19)8-6-13-4-5-14(20-13)15(18)17(3)10-12-7-9-21-11-12/h4-5,7,9,11,19H,10H2,1-3H3
• InChIKey: FBBIFNGLFUSLTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methyl-N-(thiophen-3-ylmethyl)furan-2-carboxamide
• IUPAC传统名: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methyl-N-(thiophen-3-ylmethyl)furan-2-carboxamide
• 别名: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methyl-N-(3-thienylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.583871
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.160047
• LogD (pH = 7.4): 2.1600468
• Log P: 2.160047
• 摩尔折射率: 80.4214 cm^3
• 极化性: 30.720276 Å^3
• 极化表面积: 53.68 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: 1
• Log P: 2.66
• LOG S: -3.68
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 5