N-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}-2-phenoxyacetamide

• ChemBase编号: 222341
• 分子式: C20H22N2O5
• 平均质量: 370.39908
• 单一同位素质量: 370.15287181
• SMILES: c12c(c(c3c(c1OC)OCO3)NC(=O)COc1ccccc1)CCN(C2)C
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)NC(=O)COc1ccccc1
• InChI: InChI=1S/C20H22N2O5/c1-22-9-8-14-15(10-22)18(24-2)20-19(26-12-27-20)17(14)21-16(23)11-25-13-6-4-3-5-7-13/h3-7H,8-12H2,1-2H3,(H,21,23)
• InChIKey: NEKIJRJZXMASHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}-2-phenoxyacetamide
• IUPAC传统名: N-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}-2-phenoxyacetamide

登记号

• PubChem SID: 164278251
• PubChem CID: 39377970

理论计算性质

• Acid pKa: 11.570306
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9426122
• LogD (pH = 7.4): 2.0943193
• Log P: 2.1747072
• 摩尔折射率: 100.9655 cm^3
• 极化性: 38.56694 Å^3
• 极化表面积: 69.26 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: Rare Derivatives of Natural Compounds