6,7-dimethoxy-N-(2-phenylethyl)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase编号: 218678
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: N1(C(=O)NCCc2ccccc2)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C20H24N2O3/c1-24-18-12-16-9-11-22(14-17(16)13-19(18)25-2)20(23)21-10-8-15-6-4-3-5-7-15/h3-7,12-13H,8-11,14H2,1-2H3,(H,21,23)
• InChIKey: TUBINVSRHAWUHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-N-(2-phenylethyl)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC传统名: 6,7-dimethoxy-N-(2-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

登记号

• PubChem SID: 164274588
• PubChem CID: 16408630

理论计算性质

• Acid pKa: 15.099654
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7693477
• LogD (pH = 7.4): 2.7693477
• Log P: 2.7693477
• 摩尔折射率: 98.0489 cm^3
• 极化性: 37.615585 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds