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

• ChemBase编号: 216079
• 分子式: C19H19F3N2O3
• 平均质量: 380.3609696
• 单一同位素质量: 380.13477714
• SMILES: c12C(N(CCc2cc2c(c1OC)OCO2)C)Nc1cc(C(F)(F)F)ccc1
• Canonical SMILES: COc1c2c(CCN(C2Nc2cccc(c2)C(F)(F)F)C)cc2c1OCO2
• InChI: InChI=1S/C19H19F3N2O3/c1-24-7-6-11-8-14-16(27-10-26-14)17(25-2)15(11)18(24)23-13-5-3-4-12(9-13)19(20,21)22/h3-5,8-9,18,23H,6-7,10H2,1-2H3
• InChIKey: CPDQQSCDNOWCPQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164271989
• PubChem CID: 4836575

理论计算性质

• Acid pKa: 14.835578
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.744986
• LogD (pH = 7.4): 3.8960097
• Log P: 3.8983188
• 摩尔折射率: 95.1345 cm^3
• 极化性: 35.21899 Å^3
• 极化表面积: 42.96 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

• 分类: Rare Derivatives of Natural Compounds