3-hydroxy-N-(4-methoxyphenyl)naphthalene-2-carboxamide

• ChemBase编号: 107115
• 分子式: C18H15NO3
• 平均质量: 293.3166
• 单一同位素质量: 293.10519335
• SMILES: COc1ccc(NC(=O)c2cc3c(cccc3)cc2O)cc1
• Canonical SMILES: COc1ccc(cc1)NC(=O)c1cc2ccccc2cc1O
• InChI: InChI=1S/C18H15NO3/c1-22-15-8-6-14(7-9-15)19-18(21)16-10-12-4-2-3-5-13(12)11-17(16)20/h2-11,20H,1H3,(H,19,21)
• InChIKey: UIXFPIHXQQZAGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-N-(4-methoxyphenyl)naphthalene-2-carboxamide
• IUPAC传统名: 3-hydroxy-N-(4-methoxyphenyl)naphthalene-2-carboxamide
• 别名: 2-HYDROXY-3-NAPHTHOYL-p-ANISIDIDE; 2-Hydroxy-3-[(4-Methoxyphenyl)carbamoyl]naphthalene

登记号

• CAS号: 92-79-5
• PubChem SID: 162093229
• PubChem CID: 66721

理论计算性质

• Acid pKa: 7.699132
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.590655
• LogD (pH = 7.4): 3.4183333
• Log P: 3.5933707
• 摩尔折射率: 86.4858 cm^3
• 极化性: 33.581642 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 05202618

MP Biomedicals Rare Chemical collection