6,7-dimethoxy-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydroisoquinoline

• ChemBase编号: 166480
• 分子式: C21H25NO5
• 平均质量: 371.4269
• 单一同位素质量: 371.17327291
• SMILES: c1c(c(cc2c1C(=NCC2)Cc1cc(c(c(c1)OC)OC)OC)OC)OC
• Canonical SMILES: COc1cc2CCN=C(c2cc1OC)Cc1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C21H25NO5/c1-23-17-11-14-6-7-22-16(15(14)12-18(17)24-2)8-13-9-19(25-3)21(27-5)20(10-13)26-4/h9-12H,6-8H2,1-5H3
• InChIKey: MMQNZPHFAPHRDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydroisoquinoline
• IUPAC传统名: 6,7-dimethoxy-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydroisoquinoline
• 别名: 3,4-Dihydro-6,7-dimethoxy-1-[(3,4,5-trimethoxyphenyl)methyl]isoquinoline; Desmethyl-5'-methoxylaudanosine

登记号

• CAS号: 61349-11-9
• PubChem SID: 162260613
• PubChem CID: 12775965

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.296366
• LogD (pH = 7.4): 2.8390825
• Log P: 2.853103
• 摩尔折射率: 103.7621 cm^3
• 极化性: 39.792973 Å^3
• 极化表面积: 58.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• 外观: Brown Solid

详细说明

Toronto Research Chemicals - D291920

Intermediate for the synthesis of neuromuscular blocking agents.