N-[2-(7-methoxynaphthalen-1-yl)(2H4)ethyl]acetamide

• ChemBase编号: 159600
• 分子式: C15H17NO2
• 平均质量: 243.30098
• 单一同位素质量: 243.12592879
• SMILES: c1c(ccc2c1c(ccc2)CCNC(=O)C)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)C)ccc2
• InChI: InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)
• InChIKey: YJYPHIXNFHFHND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(7-methoxynaphthalen-1-yl)(^2H₄)ethyl]acetamide
• IUPAC传统名: N-[2-(7-methoxynaphthalen-1-yl)(^2H₄)ethyl]acetamide
• 别名: N-[2-(7-Methoxy-1-naphthalenyl)ethyl-d4]acetamide; N-[2-(7-Methoxy-1-naphthyl)ethyl]acetamide-d4; S 20098-d4; Valdoxan-d4; Agomelatine-d4

登记号

• PubChem SID: 162253735
• PubChem CID: 25174420

理论计算性质

• Acid pKa: 15.964533
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0383275
• LogD (pH = 7.4): 2.0383275
• Log P: 2.0383275
• 摩尔折射率: 71.6436 cm^3
• 极化性: 28.955276 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - A430002

Labelled Agomelatine, a melatoninergic agonist and selective antagonist of 5-HT2C receptors, and has been shown to be active in several animal models of depression. Agomelatine (S20098) displayed pKi values of 6.4 and 6.2 at native (porcine) and cloned,

参考文献

• Yous, S., et al.: J. Med. Chem., 35, 1484 (1992)
• Zhdanova, I., et al.: J. Clin. Endocrinol. Metab., 86, 4727 (1992)
• Cajochen, C., et al.: J. Pineal Res., 35, 149 (1992)