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

• ChemBase编号: 626066
• 分子式: C20H25NO4S
• 平均质量: 375.4818
• 单一同位素质量: 375.15042929
• SMILES: C(=O)(c1oc(C#CC(O)(C)C)cc1)N(Cc1sc(cc1)C)C(CO)CC
• Canonical SMILES: CCC(N(C(=O)c1ccc(o1)C#CC(O)(C)C)Cc1ccc(s1)C)CO
• InChI: InChI=1S/C20H25NO4S/c1-5-15(13-22)21(12-17-8-6-14(2)26-17)19(23)18-9-7-16(25-18)10-11-20(3,4)24/h6-9,15,22,24H,5,12-13H2,1-4H3
• InChIKey: LIEDSIIQMKVACF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.570602
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1873426
• LogD (pH = 7.4): 3.1873424
• Log P: 3.1873426
• 摩尔折射率: 100.4969 cm^3
• 极化性: 38.631348 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.01
• LOG S: -3.66
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 8