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

• ChemBase编号: 203727
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: c12c(c3c(cc2CCN(C1C(=O)Nc1cc(c(cc1)C)C)C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2C(=O)Nc2ccc(c(c2)C)C)C)cc2c1OCO2
• InChI: InChI=1S/C21H24N2O4/c1-12-5-6-15(9-13(12)2)22-21(24)18-17-14(7-8-23(18)3)10-16-19(20(17)25-4)27-11-26-16/h5-6,9-10,18H,7-8,11H2,1-4H3,(H,22,24)
• InChIKey: YQDZEQHUQFOGHR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164259637
• PubChem CID: 3798633

理论计算性质

• Acid pKa: 13.454304
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0972042
• LogD (pH = 7.4): 3.5604866
• Log P: 3.5711775
• 摩尔折射率: 104.33 cm^3
• 极化性: 39.5565 Å^3
• 极化表面积: 60.03 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