5-(hydroxymethyl)-N-[4-(4-methylbenzamido)phenyl]furan-2-carboxamide

• ChemBase编号: 580730
• 分子式: C20H18N2O4
• 平均质量: 350.36792
• 单一同位素质量: 350.12665707
• SMILES: c1(C(=O)Nc2ccc(NC(=O)c3ccc(cc3)C)cc2)oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)C(=O)Nc1ccc(cc1)NC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C20H18N2O4/c1-13-2-4-14(5-3-13)19(24)21-15-6-8-16(9-7-15)22-20(25)18-11-10-17(12-23)26-18/h2-11,23H,12H2,1H3,(H,21,24)(H,22,25)
• InChIKey: ORZLWUNLUVXOBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(hydroxymethyl)-N-[4-(4-methylbenzamido)phenyl]furan-2-carboxamide
• IUPAC传统名: 5-(hydroxymethyl)-N-[4-(4-methylbenzamido)phenyl]furan-2-carboxamide
• 别名: 5-(hydroxymethyl)-N-{4-[(4-methylbenzoyl)amino]phenyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 11.310012
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.8833342
• LogD (pH = 7.4): 2.883284
• Log P: 2.8833349
• 摩尔折射率: 101.2505 cm^3
• 极化性: 36.646435 Å^3
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.79
• LOG S: -3.29
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 5