3-hydroxy-N-(2-methoxy-5-methylphenyl)naphthalene-2-carboxamide

• ChemBase编号: 229985
• 分子式: C19H17NO3
• 平均质量: 307.34318
• 单一同位素质量: 307.12084341
• SMILES: c1(C(=O)Nc2c(ccc(c2)C)OC)cc2c(cc1O)cccc2
• Canonical SMILES: COc1ccc(cc1NC(=O)c1cc2ccccc2cc1O)C
• InChI: InChI=1S/C19H17NO3/c1-12-7-8-18(23-2)16(9-12)20-19(22)15-10-13-5-3-4-6-14(13)11-17(15)21/h3-11,21H,1-2H3,(H,20,22)
• InChIKey: VZHFQSZZDKJKQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-N-(2-methoxy-5-methylphenyl)naphthalene-2-carboxamide
• IUPAC传统名: 3-hydroxy-N-(2-methoxy-5-methylphenyl)naphthalene-2-carboxamide
• 别名: 3-Hydroxy-naphthalene-2-carboxylic acid (2-methoxy-5-methyl-phenyl)-amide

登记号

• MDL号: MFCD00398080
• PubChem SID: 164285895
• PubChem CID: 1380804

理论计算性质

• Acid pKa: 7.696256
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.1040583
• LogD (pH = 7.4): 3.930802
• Log P: 4.106792
• 摩尔折射率: 91.527 cm^3
• 极化性: 35.349537 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

分子性质

理化性质

• 熔点: 178 - 180°C
• 疏水性(logP): 4.431

产品相关信息

• 纯度: 95%