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

• ChemBase编号: 657328
• 分子式: C19H23NO3S
• 平均质量: 345.45582
• 单一同位素质量: 345.1398646
• SMILES: c1(C(=O)N(Cc2cscc2)CC(C)C)oc(C#CC(O)(C)C)cc1
• Canonical SMILES: CC(CN(C(=O)c1ccc(o1)C#CC(O)(C)C)Cc1cscc1)C
• InChI: InChI=1S/C19H23NO3S/c1-14(2)11-20(12-15-8-10-24-13-15)18(21)17-6-5-16(23-17)7-9-19(3,4)22/h5-6,8,10,13-14,22H,11-12H2,1-4H3
• InChIKey: MTCPUNIDOAIBEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.583854
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4043503
• LogD (pH = 7.4): 3.4043498
• Log P: 3.4043503
• 摩尔折射率: 94.1656 cm^3
• 极化性: 36.224 Å^3
• 极化表面积: 53.68 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: 1
• Log P: 2.59
• LOG S: -3.93
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 7