1-[(4-methoxyphenyl)methyl]-5-[(2H4)pyridin-3-yl]pyrrolidin-2-one

• ChemBase编号: 172889
• 分子式: C17H18N2O2
• 平均质量: 282.33702
• 单一同位素质量: 282.13682783
• SMILES: C1CC(N(C1=O)Cc1ccc(cc1)OC)c1cnccc1
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)CCC1c1cccnc1
• InChI: InChI=1S/C17H18N2O2/c1-21-15-6-4-13(5-7-15)12-19-16(8-9-17(19)20)14-3-2-10-18-11-14/h2-7,10-11,16H,8-9,12H2,1H3
• InChIKey: ZEFMKQDDUPKIII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxyphenyl)methyl]-5-[(^2H₄)pyridin-3-yl]pyrrolidin-2-one
• IUPAC传统名: 1-[(4-methoxyphenyl)methyl]-5-[(^2H₄)pyridin-3-yl]pyrrolidin-2-one
• 别名: 1-[(4-Methoxyphenyl)methyl]-5-(3-pyridinyl-d4)-2-pyrrolidinone; N-(4-Methoxybenzyl)cotinine-d4

登记号

• CAS号: 1020719-59-8
• PubChem SID: 164228799
• PubChem CID: 45039718

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7088628
• LogD (pH = 7.4): 1.7764837
• Log P: 1.7774364
• 摩尔折射率: 80.3563 cm^3
• 极化性: 31.244963 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Methanol
• 外观: Yellow Solid

详细说明

Toronto Research Chemicals - M261072

Labelled Cotinine derivative. Carcinogen.