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

• ChemBase编号: 177626
• 分子式: C20H27NOS
• 平均质量: 329.49948
• 单一同位素质量: 329.18133549
• SMILES: c1cc(c2c(c1)CC(CC2)N(CCc1cccs1)CCC)OC
• Canonical SMILES: CCCN(C1CCc2c(C1)cccc2OC)CCc1cccs1
• InChI: InChI=1S/C20H27NOS/c1-3-12-21(13-11-18-7-5-14-23-18)17-9-10-19-16(15-17)6-4-8-20(19)22-2/h4-8,14,17H,3,9-13,15H2,1-2H3
• InChIKey: AXOQYAWBBDSEMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-N-[(3,3,3-^2H₃)propyl]-N-[2-(thiophen-2-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-2-amine
• IUPAC传统名: 5-methoxy-N-[(3,3,3-^2H₃)propyl]-N-[2-(thiophen-2-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-2-amine
• 别名: N-Propyl-N-(1,2,3,4-tetrahydro-5-methoxy-2-naphthalenyl)-2-thiopheneethanamine-d3; 2-(N-Propyl-N-2-thienylethylamino)-5-methoxytetralin-d3; N 0724-d3; rac-Rotigotine-d3 Methyl Ether

登记号

• PubChem SID: 164233536
• PubChem CID: 71752120

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9033523
• LogD (pH = 7.4): 2.335308
• Log P: 5.3952026
• 摩尔折射率: 99.0402 cm^3
• 极化性: 38.2382 Å^3
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane
• 外观: Brown Oil

详细说明

Toronto Research Chemicals - R700717

Intermediate in the production of labelled Rotigotine