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

• ChemBase编号: 191222
• 分子式: C19H18N4O9
• 平均质量: 446.36762
• 单一同位素质量: 446.10737818
• SMILES: c1(c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-])CC1c2c(c3c(cc2CCN1C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2Cc2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C)cc2c1OCO2
• InChI: InChI=1S/C19H18N4O9/c1-20-4-3-10-5-16-18(32-9-31-16)19(30-2)17(10)15(20)8-12-13(22(26)27)6-11(21(24)25)7-14(12)23(28)29/h5-7,15H,3-4,8-9H2,1-2H3
• InChIKey: JLAHHIWZGARIGP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247132
• PubChem CID: 3823099

理论计算性质

• Acid pKa: 16.811108
• 质子受体: 10
• 质子供体: 0
• LogD (pH = 5.5): 2.3398936
• LogD (pH = 7.4): 3.2691896
• Log P: 3.3129473
• 摩尔折射率: 111.1523 cm^3
• 极化性: 40.623352 Å^3
• 极化表面积: 168.39 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