2-(6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)-N-(furan-2-ylmethyl)acetamide

• ChemBase编号: 215180
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: N1(C(c2c(cc(c(c2)OC)OC)CC1)C)CC(=O)NCc1occc1
• Canonical SMILES: COc1cc2c(cc1OC)CCN(C2C)CC(=O)NCc1ccco1
• InChI: InChI=1S/C19H24N2O4/c1-13-16-10-18(24-3)17(23-2)9-14(16)6-7-21(13)12-19(22)20-11-15-5-4-8-25-15/h4-5,8-10,13H,6-7,11-12H2,1-3H3,(H,20,22)
• InChIKey: RGGBWRSCFNDTMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)-N-(furan-2-ylmethyl)acetamide
• IUPAC传统名: 2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(furan-2-ylmethyl)acetamide

登记号

• PubChem SID: 164271090
• PubChem CID: 16405805

理论计算性质

• Acid pKa: 12.967228
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9585161
• LogD (pH = 7.4): 1.708751
• Log P: 1.7352
• 摩尔折射率: 95.0625 cm^3
• 极化性: 36.64597 Å^3
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds