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

• ChemBase编号: 861155
• 分子式: C19H17NO3
• 平均质量: 307.34318
• 单一同位素质量: 307.12084341
• SMILES: c1(oc(C(=O)NCc2ccccc2)cc1)c1c(CO)cccc1
• Canonical SMILES: OCc1ccccc1c1ccc(o1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C19H17NO3/c21-13-15-8-4-5-9-16(15)17-10-11-18(23-17)19(22)20-12-14-6-2-1-3-7-14/h1-11,21H,12-13H2,(H,20,22)
• InChIKey: OXADTWFNSDNENN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-5-[2-(hydroxymethyl)phenyl]furan-2-carboxamide
• IUPAC传统名: N-benzyl-5-[2-(hydroxymethyl)phenyl]furan-2-carboxamide
• 别名: N-benzyl-5-[2-(hydroxymethyl)phenyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 14.398843
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.6321588
• LogD (pH = 7.4): 2.6321585
• Log P: 2.6321588
• 摩尔折射率: 88.8662 cm^3
• 极化性: 34.885574 Å^3
• 极化表面积: 62.47 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: 3
• 质子供体: 2
• Log P: 2.93
• LOG S: -3.94
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5