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

• ChemBase编号: 107713
• 分子式: C18H14ClNO5
• 平均质量: 359.76046
• 单一同位素质量: 359.05605023
• SMILES: COc1ccc(cc1)N(C(=O)c1cc2c(cccc2)cc1O)[Cl](=O)=O
• Canonical SMILES: COc1ccc(cc1)N(C(=O)c1cc2ccccc2cc1O)[Cl](=O)=O
• InChI: InChI=1S/C18H14ClNO5/c1-25-15-8-6-14(7-9-15)20(19(23)24)18(22)16-10-12-4-2-3-5-13(12)11-17(16)21/h2-11,21H,1H3
• InChIKey: ULAVHOYGDIZGDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-chloryl-3-hydroxy-N-(4-methoxyphenyl)naphthalene-2-carboxamide
• IUPAC传统名: N-chloryl-3-hydroxy-N-(4-methoxyphenyl)naphthalene-2-carboxamide
• 别名: 2-HYDROXY-3-NAPHTHOYLCHLOROANISIDIDE

登记号

• PubChem SID: 162106151
• PubChem CID: 25021777

理论计算性质

• Acid pKa: 7.695216
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7160034
• LogD (pH = 7.4): 3.5424101
• Log P: 3.7187436
• 摩尔折射率: 92.9271 cm^3
• 极化性: 36.577026 Å^3
• 极化表面积: 83.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 05204701

MP Biomedicals Rare Chemical collection