N-(7-methoxy-1-oxo-1,2,3,4-tetrahydronaphthalen-2-yl)propanamide

• ChemBase编号: 176992
• 分子式: C14H17NO3
• 平均质量: 247.28968
• 单一同位素质量: 247.12084341
• SMILES: C1c2c(C(=O)C(C1)NC(=O)CC)cc(cc2)OC
• Canonical SMILES: CCC(=O)NC1CCc2c(C1=O)cc(cc2)OC
• InChI: InChI=1S/C14H17NO3/c1-3-13(16)15-12-7-5-9-4-6-10(18-2)8-11(9)14(12)17/h4,6,8,12H,3,5,7H2,1-2H3,(H,15,16)
• InChIKey: VRUWWWJHIKQWDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(7-methoxy-1-oxo-1,2,3,4-tetrahydronaphthalen-2-yl)propanamide
• IUPAC传统名: N-(7-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)propanamide
• 别名: N-(1,2,3,4-Tetrahydro-7-methoxy-1-oxo-2-naphthalenyl)propanamide; 2-Propanamido-7-methoxy-3,4-dihydronaphthalen-1-(2H)-one

登记号

• CAS号: 88058-66-6
• PubChem SID: 164232902
• PubChem CID: 3268010

理论计算性质

• Acid pKa: 12.612295
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6648879
• LogD (pH = 7.4): 1.6648858
• Log P: 1.6648881
• 摩尔折射率: 68.0103 cm^3
• 极化性: 26.271845 Å^3
• 极化表面积: 55.4 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

• 溶解度: Dichloromethane; Ethyl Acetate; Methanol
• 外观: Off-White Solid
• 熔点: 129-131°C

详细说明

Toronto Research Chemicals - P758500

Used in the synthesis of 4-substituted 2H-naphth[1,2-b]-1,4-oxazines, a new class of dopamine agonists.

参考文献

• Jones, J.H.; et al.: J. Med. Chem., 27, 1607 (1984)