N-(4-ethoxyphenyl)-4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-amine

• ChemBase编号: 215659
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: c12C(N(CCc2cc2c(c1OC)OCO2)C)Nc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)NC1N(C)CCc2c1c(OC)c1c(c2)OCO1
• InChI: InChI=1S/C20H24N2O4/c1-4-24-15-7-5-14(6-8-15)21-20-17-13(9-10-22(20)2)11-16-18(19(17)23-3)26-12-25-16/h5-8,11,20-21H,4,9-10,12H2,1-3H3
• InChIKey: REGMFCJYVQHEIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-ethoxyphenyl)-4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
• IUPAC传统名: N-(4-ethoxyphenyl)-4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-amine

登记号

• PubChem SID: 164271569
• PubChem CID: 16406226

理论计算性质

• Acid pKa: 16.69565
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0453107
• LogD (pH = 7.4): 3.2169151
• Log P: 3.219607
• 摩尔折射率: 100.3726 cm^3
• 极化性: 38.48522 Å^3
• 极化表面积: 52.19 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

• 简要说明: Conformers
• 分类: Rare Derivatives of Natural Compounds