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

• ChemBase编号: 187735
• 分子式: C22H23NO4
• 平均质量: 365.42232
• 单一同位素质量: 365.16270822
• SMILES: c12C(N(CCc2cc2c(c1OC)OCO2)C)CC(=O)/C=C/c1ccccc1
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)/C=C/c2ccccc2)C)cc2c1OCO2
• InChI: InChI=1S/C22H23NO4/c1-23-11-10-16-12-19-21(27-14-26-19)22(25-2)20(16)18(23)13-17(24)9-8-15-6-4-3-5-7-15/h3-9,12,18H,10-11,13-14H2,1-2H3/b9-8+
• InChIKey: NFSAUYZGLBVYMW-CMDGGOBGSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164243645
• PubChem CID: 5912038

理论计算性质

• Acid pKa: 18.374348
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4442406
• LogD (pH = 7.4): 3.7578907
• Log P: 3.883914
• 摩尔折射率: 104.5619 cm^3
• 极化性: 40.255474 Å^3
• 极化表面积: 48.0 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