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

• ChemBase编号: 482170
• 分子式: C21H21NO3
• 平均质量: 335.39634
• 单一同位素质量: 335.15214354
• SMILES: c1(oc(C(=O)Nc2c(C(C)C)cccc2)cc1)c1c(CO)cccc1
• Canonical SMILES: OCc1ccccc1c1ccc(o1)C(=O)Nc1ccccc1C(C)C
• InChI: InChI=1S/C21H21NO3/c1-14(2)16-8-5-6-10-18(16)22-21(24)20-12-11-19(25-20)17-9-4-3-7-15(17)13-23/h3-12,14,23H,13H2,1-2H3,(H,22,24)
• InChIKey: AGDXXERKLORFAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.812053
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.170263
• LogD (pH = 7.4): 4.170247
• Log P: 4.1702633
• 摩尔折射率: 100.0028 cm^3
• 极化性: 38.685986 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: 4.44
• LOG S: -5.44
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5