4-methoxy-6-methyl-N-phenyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-amine

• ChemBase编号: 220953
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: c12C(N(CCc2cc2c(c1OC)OCO2)C)Nc1ccccc1
• Canonical SMILES: COc1c2c(CCN(C2Nc2ccccc2)C)cc2c1OCO2
• InChI: InChI=1S/C18H20N2O3/c1-20-9-8-12-10-14-16(23-11-22-14)17(21-2)15(12)18(20)19-13-6-4-3-5-7-13/h3-7,10,18-19H,8-9,11H2,1-2H3
• InChIKey: NNFDBERKOGOXLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-6-methyl-N-phenyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
• IUPAC传统名: 4-methoxy-6-methyl-N-phenyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-amine

登记号

• PubChem SID: 164276863
• PubChem CID: 42648705

理论计算性质

• Acid pKa: 15.488589
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7949266
• LogD (pH = 7.4): 3.0167627
• Log P: 3.0204704
• 摩尔折射率: 89.1608 cm^3
• 极化性: 34.123795 Å^3
• 极化表面积: 42.96 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