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

• ChemBase编号: 194976
• 分子式: C14H18N2O5
• 平均质量: 294.30312
• 单一同位素质量: 294.12157169
• SMILES: c12C(C([N+](=O)[O-])C)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2C([N+](=O)[O-])C)C)cc2c1OCO2
• InChI: InChI=1S/C14H18N2O5/c1-8(16(17)18)12-11-9(4-5-15(12)2)6-10-13(14(11)19-3)21-7-20-10/h6,8,12H,4-5,7H2,1-3H3
• InChIKey: DMFKDBXYGPGBMW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250886
• PubChem CID: 3705072

理论计算性质

• Acid pKa: 7.84812
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5868993
• LogD (pH = 7.4): 1.4470572
• Log P: 1.4555645
• 摩尔折射率: 74.848 cm^3
• 极化性: 29.05666 Å^3
• 极化表面积: 76.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

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