ethyl 6-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate

• ChemBase编号: 811952
• 分子式: C13H17NO3
• 平均质量: 235.27898
• 单一同位素质量: 235.12084341
• SMILES: c1cc2c(cc1OC)CCNC2C(=O)OCC
• Canonical SMILES: CCOC(=O)C1NCCc2c1ccc(c2)OC
• InChI: InChI=1S/C13H17NO3/c1-3-17-13(15)12-11-5-4-10(16-2)8-9(11)6-7-14-12/h4-5,8,12,14H,3,6-7H2,1-2H3
• InChIKey: UGKCIAQBKIVOHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 6-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
• IUPAC传统名: ethyl 6-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
• 别名: ETHYL 6-METHOXY-1,2,3,4-TETRAHYDRO-ISOQUINOLINE-1-CARBOXYLATE

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.32363
• LogD (pH = 7.4): 1.6014612
• Log P: 1.6064535
• 摩尔折射率: 64.4264 cm^3
• 极化性: 25.375898 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%