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

• ChemBase编号: 201235
• 分子式: C20H22N2O3S
• 平均质量: 370.46528
• 单一同位素质量: 370.13511357
• SMILES: c12c(c3c(cc2CCN(C1C(=S)Nc1c(C)cccc1)C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2C(=S)Nc2ccccc2C)C)cc2c1OCO2
• InChI: InChI=1S/C20H22N2O3S/c1-12-6-4-5-7-14(12)21-20(26)17-16-13(8-9-22(17)2)10-15-18(19(16)23-3)25-11-24-15/h4-7,10,17H,8-9,11H2,1-3H3,(H,21,26)
• InChIKey: YHVVMWZFOQHJRK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257145
• PubChem CID: 3616174

理论计算性质

• Acid pKa: 8.290233
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9749501
• LogD (pH = 7.4): 3.5411124
• Log P: 3.6314414
• 摩尔折射率: 107.2797 cm^3
• 极化性: 41.162426 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