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

• ChemBase编号: 222625
• 分子式: C23H25N3O6
• 平均质量: 439.4611
• 单一同位素质量: 439.17433554
• SMILES: c1(c2c(c(c3c1CCN(C3)C)OC)OCO2)NC(=O)c1oc(Cc2c(onc2C)C)cc1
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)NC(=O)c1ccc(o1)Cc1c(C)noc1C
• InChI: InChI=1S/C23H25N3O6/c1-12-16(13(2)32-25-12)9-14-5-6-18(31-14)23(27)24-19-15-7-8-26(3)10-17(15)20(28-4)22-21(19)29-11-30-22/h5-6H,7-11H2,1-4H3,(H,24,27)
• InChIKey: PBMNIJSBQAAUKE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278535
• PubChem CID: 39378306

理论计算性质

• Acid pKa: 9.130909
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.894379
• LogD (pH = 7.4): 2.0343263
• Log P: 2.1235893
• 摩尔折射率: 119.0167 cm^3
• 极化性: 43.829277 Å^3
• 极化表面积: 99.2 Å^2
• 可自由旋转的化学键: 5
• 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