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

• ChemBase编号: 412897
• 分子式: C21H24ClNO3
• 平均质量: 373.87316
• 单一同位素质量: 373.14447131
• SMILES: C(=O)(c1oc(C#CC(O)(C)C)cc1)N(Cc1cc(Cl)ccc1)C(CC)C
• Canonical SMILES: CCC(N(C(=O)c1ccc(o1)C#CC(O)(C)C)Cc1cccc(c1)Cl)C
• InChI: InChI=1S/C21H24ClNO3/c1-5-15(2)23(14-16-7-6-8-17(22)13-16)20(24)19-10-9-18(26-19)11-12-21(3,4)25/h6-10,13,15,25H,5,14H2,1-4H3
• InChIKey: ILXGZNQBHBLXQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-N-[(3-chlorophenyl)methyl]-5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carboxamide
• IUPAC传统名: N-[(3-chlorophenyl)methyl]-5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-(sec-butyl)furan-2-carboxamide
• 别名: N-(sec-butyl)-N-(3-chlorobenzyl)-5-(3-hydroxy-3-methylbut-1-yn-1-yl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.583839
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.2795553
• LogD (pH = 7.4): 4.279555
• Log P: 4.2795553
• 摩尔折射率: 101.8118 cm^3
• 极化性: 39.428555 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: 3.57
• LOG S: -4.98
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 7