N-(3-chlorophenyl)-3-hydroxynaphthalene-2-carboxamide

• ChemBase编号: 109788
• 分子式: C17H12ClNO2
• 平均质量: 297.73568
• 单一同位素质量: 297.05565631
• SMILES: Oc1cc2c(cccc2)cc1C(=O)Nc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)NC(=O)c1cc2ccccc2cc1O
• InChI: InChI=1S/C17H12ClNO2/c18-13-6-3-7-14(10-13)19-17(21)15-8-11-4-1-2-5-12(11)9-16(15)20/h1-10,20H,(H,19,21)
• InChIKey: CUTAMZZNECWJOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chlorophenyl)-3-hydroxynaphthalene-2-carboxamide
• IUPAC传统名: N-(3-chlorophenyl)-3-hydroxynaphthalene-2-carboxamide
• 别名: 2-HYDROXY-3-NAPHTHOYL-M-CHLOROANILIDE

登记号

• CAS号: 5442-40-0
• PubChem SID: 162096307
• PubChem CID: 79513

理论计算性质

• Acid pKa: 7.6987405
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.352369
• LogD (pH = 7.4): 4.1799183
• Log P: 4.355087
• 摩尔折射率: 84.8274 cm^3
• 极化性: 32.91377 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 05212585

MP Biomedicals Rare Chemical collection