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

• ChemBase编号: 193136
• 分子式: C15H20N2O5
• 平均质量: 308.3297
• 单一同位素质量: 308.13722175
• SMILES: c12C(C([N+](=O)[O-])CC)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: CCC(C1N(C)CCc2c1c(OC)c1c(c2)OCO1)[N+](=O)[O-]
• InChI: InChI=1S/C15H20N2O5/c1-4-10(17(18)19)13-12-9(5-6-16(13)2)7-11-14(15(12)20-3)22-8-21-11/h7,10,13H,4-6,8H2,1-3H3
• InChIKey: MQCPYEYBHUVZJP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249046
• PubChem CID: 3764919

理论计算性质

• Acid pKa: 8.402372
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9130364
• LogD (pH = 7.4): 2.0856175
• Log P: 2.0493562
• 摩尔折射率: 79.372 cm^3
• 极化性: 30.885489 Å^3
• 极化表面积: 76.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Diastereomers
• 分类: Derivatives & analogs of Natural Compounds