N-[5-(2-hydroxy-2-phenylpropanamido)-2-methoxyphenyl]furan-2-carboxamide

• ChemBase编号: 612879
• 分子式: C21H20N2O5
• 平均质量: 380.3939
• 单一同位素质量: 380.13722175
• SMILES: C(=O)(C(c1ccccc1)(O)C)Nc1cc(NC(=O)c2occc2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)c1ccco1)NC(=O)C(c1ccccc1)(O)C
• InChI: InChI=1S/C21H20N2O5/c1-21(26,14-7-4-3-5-8-14)20(25)22-15-10-11-17(27-2)16(13-15)23-19(24)18-9-6-12-28-18/h3-13,26H,1-2H3,(H,22,25)(H,23,24)
• InChIKey: BLGIEQIDGWPPMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-(2-hydroxy-2-phenylpropanamido)-2-methoxyphenyl]furan-2-carboxamide
• IUPAC传统名: N-[5-(2-hydroxy-2-phenylpropanamido)-2-methoxyphenyl]furan-2-carboxamide
• 别名: N-{5-[(2-hydroxy-2-phenylpropanoyl)amino]-2-methoxyphenyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 10.862608
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.757362
• LogD (pH = 7.4): 2.7572212
• Log P: 2.7573636
• 摩尔折射率: 106.082 cm^3
• 极化性: 39.278973 Å^3
• 极化表面积: 100.8 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: 1.53
• LOG S: -3.28
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 6