N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carboxamide

• ChemBase编号: 464381
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N1(C(=O)CC(NC(=O)c2oc(C#CC(O)(C)C)cc2)C1)CC(C)(C)C
• Canonical SMILES: O=C(c1ccc(o1)C#CC(O)(C)C)NC1CN(C(=O)C1)CC(C)(C)C
• InChI: InChI=1S/C19H26N2O4/c1-18(2,3)12-21-11-13(10-16(21)22)20-17(23)15-7-6-14(25-15)8-9-19(4,5)24/h6-7,13,24H,10-12H2,1-5H3,(H,20,23)
• InChIKey: JVTPZDDUMHRLSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carboxamide
• IUPAC传统名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carboxamide
• 别名: N-[1-(2,2-dimethylpropyl)-5-oxo-3-pyrrolidinyl]-5-(3-hydroxy-3-methyl-1-butyn-1-yl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.489577
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2974075
• LogD (pH = 7.4): 1.2974073
• Log P: 1.2974076
• 摩尔折射率: 92.0494 cm^3
• 极化性: 35.853428 Å^3
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.84
• LOG S: -4.14
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 6