N-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}-4,5-dimethylthiophene-2-carboxamide

• ChemBase编号: 222293
• 分子式: C19H22N2O4S
• 平均质量: 374.45398
• 单一同位素质量: 374.13002819
• SMILES: c1(c2c(c(c3c1CCN(C3)C)OC)OCO2)NC(=O)c1sc(c(c1)C)C
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)NC(=O)c1sc(c(c1)C)C
• InChI: InChI=1S/C19H22N2O4S/c1-10-7-14(26-11(10)2)19(22)20-15-12-5-6-21(3)8-13(12)16(23-4)18-17(15)24-9-25-18/h7H,5-6,8-9H2,1-4H3,(H,20,22)
• InChIKey: KVJPZPMCNJMNLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}-4,5-dimethylthiophene-2-carboxamide
• IUPAC传统名: N-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}-4,5-dimethylthiophene-2-carboxamide

登记号

• PubChem SID: 164278203
• PubChem CID: 39377903

理论计算性质

• Acid pKa: 9.67961
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.353455
• LogD (pH = 7.4): 3.5013592
• Log P: 3.5841417
• 摩尔折射率: 102.6613 cm^3
• 极化性: 38.23412 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: Rare Derivatives of Natural Compounds