N-(2-hydroxy-1-phenylethyl)-5-(4-methoxyphenyl)furan-2-carboxamide

• ChemBase编号: 696700
• 分子式: C20H19NO4
• 平均质量: 337.36916
• 单一同位素质量: 337.13140809
• SMILES: c1(oc(cc1)c1ccc(cc1)OC)C(=O)NC(c1ccccc1)CO
• Canonical SMILES: OCC(c1ccccc1)NC(=O)c1ccc(o1)c1ccc(cc1)OC
• InChI: InChI=1S/C20H19NO4/c1-24-16-9-7-15(8-10-16)18-11-12-19(25-18)20(23)21-17(13-22)14-5-3-2-4-6-14/h2-12,17,22H,13H2,1H3,(H,21,23)
• InChIKey: SLDJJASFHPNULL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxy-1-phenylethyl)-5-(4-methoxyphenyl)furan-2-carboxamide
• IUPAC传统名: N-(2-hydroxy-1-phenylethyl)-5-(4-methoxyphenyl)furan-2-carboxamide
• 别名: N-(2-hydroxy-1-phenylethyl)-5-(4-methoxyphenyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.476271
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6115022
• LogD (pH = 7.4): 2.6115022
• Log P: 2.6115022
• 摩尔折射率: 94.476 cm^3
• 极化性: 37.39326 Å^3
• 极化表面积: 71.7 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: 3.41
• LOG S: -4.57
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6