1-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-4-methylpent-3-en-2-one

• ChemBase编号: 187908
• 分子式: C18H23NO4
• 平均质量: 317.37952
• 单一同位素质量: 317.16270822
• SMILES: c12C(N(CCc2cc2c(c1OC)OCO2)C)CC(=O)C=C(C)C
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)C=C(C)C)C)cc2c1OCO2
• InChI: InChI=1S/C18H23NO4/c1-11(2)7-13(20)9-14-16-12(5-6-19(14)3)8-15-17(18(16)21-4)23-10-22-15/h7-8,14H,5-6,9-10H2,1-4H3
• InChIKey: JZPPXPNANAVQCK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164243818
• PubChem CID: 3333281

理论计算性质

• Acid pKa: 18.475128
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.515522
• LogD (pH = 7.4): 2.7960124
• Log P: 2.9107711
• 摩尔折射率: 88.7489 cm^3
• 极化性: 34.27632 Å^3
• 极化表面积: 48.0 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