4-methoxy-6-methyl-5-[3-(4-nitrophenoxy)prop-1-yn-1-yl]-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline

• ChemBase编号: 201107
• 分子式: C21H20N2O6
• 平均质量: 396.3933
• 单一同位素质量: 396.13213637
• SMILES: c12c(c3c(cc1CCN(C2C#CCOc1ccc([N+](=O)[O-])cc1)C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2C#CCOc2ccc(cc2)[N+](=O)[O-])C)cc2c1OCO2
• InChI: InChI=1S/C21H20N2O6/c1-22-10-9-14-12-18-20(29-13-28-18)21(26-2)19(14)17(22)4-3-11-27-16-7-5-15(6-8-16)23(24)25/h5-8,12,17H,9-11,13H2,1-2H3
• InChIKey: IKDXAAGIXLSOHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-6-methyl-5-[3-(4-nitrophenoxy)prop-1-yn-1-yl]-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline
• IUPAC传统名: 4-methoxy-6-methyl-5-[3-(4-nitrophenoxy)prop-1-yn-1-yl]-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline

登记号

• PubChem SID: 164257017
• PubChem CID: 3751858

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.7394674
• LogD (pH = 7.4): 3.5097213
• Log P: 3.537738
• 摩尔折射率: 106.2509 cm^3
• 极化性: 39.995953 Å^3
• 极化表面积: 85.98 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: Derivatives & analogs of Natural Compounds