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

• ChemBase编号: 222301
• 分子式: C24H24N2O4S
• 平均质量: 436.52336
• 单一同位素质量: 436.14567826
• SMILES: c1(c2c(c(c3c1CCN(C3)C)OC)OCO2)NC(=O)c1sc(c(c1)C)c1ccccc1
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)NC(=O)c1cc(c(s1)c1ccccc1)C
• InChI: InChI=1S/C24H24N2O4S/c1-14-11-18(31-23(14)15-7-5-4-6-8-15)24(27)25-19-16-9-10-26(2)12-17(16)20(28-3)22-21(19)29-13-30-22/h4-8,11H,9-10,12-13H2,1-3H3,(H,25,27)
• InChIKey: DJJOADAICIVHQG-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-methyl-5-phenylthiophene-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-methyl-5-phenylthiophene-2-carboxamide

登记号

• PubChem SID: 164278211
• PubChem CID: 39377915

理论计算性质

• Acid pKa: 9.534223
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3515186
• LogD (pH = 7.4): 4.4983654
• Log P: 4.5822124
• 摩尔折射率: 122.5253 cm^3
• 极化性: 47.379227 Å^3
• 极化表面积: 60.03 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