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

• ChemBase编号: 222040
• 分子式: C20H25N3O5
• 平均质量: 387.4296
• 单一同位素质量: 387.17942092
• SMILES: c12c(c(c3c(c1OC)OCO3)NC(=O)CCc1c(onc1C)C)CCN(C2)C
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)NC(=O)CCc1c(C)noc1C
• InChI: InChI=1S/C20H25N3O5/c1-11-13(12(2)28-22-11)5-6-16(24)21-17-14-7-8-23(3)9-15(14)18(25-4)20-19(17)26-10-27-20/h5-10H2,1-4H3,(H,21,24)
• InChIKey: HREVWYBNJRGFQH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277950
• PubChem CID: 39377582

理论计算性质

• Acid pKa: 12.409784
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.3975439
• LogD (pH = 7.4): 1.5513743
• Log P: 1.632189
• 摩尔折射率: 105.5095 cm^3
• 极化性: 39.280178 Å^3
• 极化表面积: 86.06 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