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

• ChemBase编号: 222307
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: c12c(c(c3c(c1OC)OCO3)NC(=O)CC(C)C)CCN(C2)C
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)NC(=O)CC(C)C
• InChI: InChI=1S/C17H24N2O4/c1-10(2)7-13(20)18-14-11-5-6-19(3)8-12(11)15(21-4)17-16(14)22-9-23-17/h10H,5-9H2,1-4H3,(H,18,20)
• InChIKey: WQFLNXGREVUHKU-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}-3-methylbutanamide
• IUPAC传统名: N-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}-3-methylbutanamide

登记号

• PubChem SID: 164278217
• PubChem CID: 39377926

理论计算性质

• Acid pKa: 12.412129
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8553313
• LogD (pH = 7.4): 2.0091124
• Log P: 2.0899272
• 摩尔折射率: 88.7799 cm^3
• 极化性: 33.817627 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