N-(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N-[2-(thiophen-2-yl)ethyl](3,3,3-2H3)propanamide

• ChemBase编号: 177627
• 分子式: C20H25NO2S
• 平均质量: 343.483
• 单一同位素质量: 343.16060005
• SMILES: c1cc(c2c(c1)CC(CC2)N(CCc1cccs1)C(=O)CC)OC
• Canonical SMILES: CCC(=O)N(C1CCc2c(C1)cccc2OC)CCc1cccs1
• InChI: InChI=1S/C20H25NO2S/c1-3-20(22)21(12-11-17-7-5-13-24-17)16-9-10-18-15(14-16)6-4-8-19(18)23-2/h4-8,13,16H,3,9-12,14H2,1-2H3
• InChIKey: ZFRSCAOJQBFSLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N-[2-(thiophen-2-yl)ethyl](3,3,3-^2H₃)propanamide
• IUPAC传统名: N-(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N-[2-(thiophen-2-yl)ethyl](3,3,3-^2H₃)propanamide
• 别名: N-(1,2,3,4-Tetrahydro-5-methoxy-2-naphthalenyl)-N-[2-(2-thienyl)ethyl]propanamide-d3; rac-Rotigotine-d3 Methyl Ether Amide

登记号

• PubChem SID: 164233537
• PubChem CID: 71752121

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.4433007
• LogD (pH = 7.4): 4.4433026
• Log P: 4.4433026
• 摩尔折射率: 98.6657 cm^3
• 极化性: 38.13733 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ether
• 外观: Orange Oil

详细说明

Toronto Research Chemicals - R700727

Intermediate in the production of labelled Rotigotine