N-[(4-hydroxy-3-methoxyphenyl)methyl]-5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carboxamide

• ChemBase编号: 788137
• 分子式: C18H19NO5
• 平均质量: 329.34716
• 单一同位素质量: 329.12632271
• SMILES: c1(oc(C#CC(O)(C)C)cc1)C(=O)NCc1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(CNC(=O)c2ccc(o2)C#CC(O)(C)C)ccc1O
• InChI: InChI=1S/C18H19NO5/c1-18(2,22)9-8-13-5-7-15(24-13)17(21)19-11-12-4-6-14(20)16(10-12)23-3/h4-7,10,20,22H,11H2,1-3H3,(H,19,21)
• InChIKey: ZWTRGRFUCLSOIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxy-3-methoxyphenyl)methyl]-5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carboxamide
• IUPAC传统名: N-[(4-hydroxy-3-methoxyphenyl)methyl]-5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carboxamide
• 别名: N-(4-hydroxy-3-methoxybenzyl)-5-(3-hydroxy-3-methylbut-1-yn-1-yl)-2-furamide

理论计算性质

JChem

• Acid pKa: 9.9285555
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6946763
• LogD (pH = 7.4): 1.6934168
• Log P: 1.6946924
• 摩尔折射率: 86.863 cm^3
• 极化性: 33.358524 Å^3
• 极化表面积: 91.93 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: 5
• 质子供体: 3
• Log P: 0.71
• LOG S: -2.21
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 6