(3Z)-4-hydroxy-5-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}pent-3-en-2-one

• ChemBase编号: 190037
• 分子式: C17H21NO5
• 平均质量: 319.35234
• 单一同位素质量: 319.14197278
• SMILES: c12C(N(CCc2cc2c(c1OC)OCO2)C)C/C(=C/C(=O)C)/O
• Canonical SMILES: COc1c2c(CCN(C2C/C(=C/C(=O)C)/O)C)cc2c1OCO2
• InChI: InChI=1S/C17H21NO5/c1-10(19)6-12(20)8-13-15-11(4-5-18(13)2)7-14-16(17(15)21-3)23-9-22-14/h6-7,13,20H,4-5,8-9H2,1-3H3/b12-6-
• InChIKey: OYQPPLXHBJXIDH-SDQBBNPISA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164245947
• PubChem CID: 5913213

理论计算性质

• Acid pKa: 6.5503125
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.22825694
• LogD (pH = 7.4): 1.1666253
• Log P: 1.1498306
• 摩尔折射率: 86.5977 cm^3
• 极化性: 33.079967 Å^3
• 极化表面积: 68.23 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

• 简要说明: Keto-enol tautomers (1:4)
• 分类: Rare Derivatives of Natural Compounds