(2E)-N-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}-3-(5-phenylfuran-2-yl)prop-2-enamide

• ChemBase编号: 221980
• 分子式: C25H24N2O5
• 平均质量: 432.46846
• 单一同位素质量: 432.16852188
• SMILES: c12c(c(c3c(c1OC)OCO3)NC(=O)/C=C/c1oc(cc1)c1ccccc1)CCN(C2)C
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)NC(=O)/C=C/c1ccc(o1)c1ccccc1
• InChI: InChI=1S/C25H24N2O5/c1-27-13-12-18-19(14-27)23(29-2)25-24(30-15-31-25)22(18)26-21(28)11-9-17-8-10-20(32-17)16-6-4-3-5-7-16/h3-11H,12-15H2,1-2H3,(H,26,28)/b11-9+
• InChIKey: AMWJKUXFSAQZOU-PKNBQFBNSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277890
• PubChem CID: 39377501

理论计算性质

• Acid pKa: 12.624698
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4121737
• LogD (pH = 7.4): 3.564268
• Log P: 3.6447089
• 摩尔折射率: 122.8242 cm^3
• 极化性: 47.355865 Å^3
• 极化表面积: 73.17 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