3-(phenylcarbamoyl)naphthalen-2-yl benzoate

• ChemBase编号: 104395
• 分子式: C24H17NO3
• 平均质量: 367.39668
• 单一同位素质量: 367.12084341
• SMILES: O=C(Nc1ccccc1)c1cc2ccccc2cc1OC(=O)c1ccccc1
• Canonical SMILES: O=C(c1cc2ccccc2cc1OC(=O)c1ccccc1)Nc1ccccc1
• InChI: InChI=1S/C24H17NO3/c26-23(25-20-13-5-2-6-14-20)21-15-18-11-7-8-12-19(18)16-22(21)28-24(27)17-9-3-1-4-10-17/h1-16H,(H,25,26)
• InChIKey: ADTBJFVXCOYHAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(phenylcarbamoyl)naphthalen-2-yl benzoate
• IUPAC传统名: 3-(phenylcarbamoyl)naphthalen-2-yl benzoate
• 别名: NAPHTHOL AS BENZOATE

登记号

• CAS号: 95490-30-5
• PubChem SID: 162092480
• PubChem CID: 44134836

理论计算性质

• Acid pKa: 11.465559
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.7160425
• LogD (pH = 7.4): 5.716007
• Log P: 5.716043
• 摩尔折射率: 109.8446 cm^3
• 极化性: 42.6429 Å^3
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

详细说明

MP Biomedicals - 02155776

(3-Hydroxy-2-naphthoic acid anilide benzoate) Off-white crystals.