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

• ChemBase编号: 198706
• 分子式: C13H16N2O5
• 平均质量: 280.27654
• 单一同位素质量: 280.10592162
• SMILES: c12C(C[N+](=O)[O-])N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2C[N+](=O)[O-])C)cc2c1OCO2
• InChI: InChI=1S/C13H16N2O5/c1-14-4-3-8-5-10-12(20-7-19-10)13(18-2)11(8)9(14)6-15(16)17/h5,9H,3-4,6-7H2,1-2H3
• InChIKey: SFTLDAVMHMOGKU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254616
• PubChem CID: 3797326

理论计算性质

• Acid pKa: 6.2868347
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.45865494
• LogD (pH = 7.4): 1.0083445
• Log P: 1.1167579
• 摩尔折射率: 70.4292 cm^3
• 极化性: 27.229832 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

• 分类: Derivatives & analogs of Natural Compounds