3-[2-(2H-1,3-benzodioxol-5-yl)-9,10-dimethoxy-4H,6H,7H-pyrido[2,1-a]isoquinolin-4-ylidene]-6-methyl-3,4-dihydro-2H-pyran-2,4-dione

• ChemBase编号: 217761
• 分子式: C28H23NO7
• 平均质量: 485.48472
• 单一同位素质量: 485.14745208
• SMILES: c\1(=C/2\C(=O)OC(=CC2=O)C)/n2c(cc(c1)c1cc3c(OCO3)cc1)c1c(cc(c(c1)OC)OC)CC2
• Canonical SMILES: COc1cc2CCn3c(c2cc1OC)cc(c/c/3=C/1\C(=O)OC(=CC1=O)C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H23NO7/c1-15-8-22(30)27(28(31)36-15)21-10-18(16-4-5-23-26(11-16)35-14-34-23)9-20-19-13-25(33-3)24(32-2)12-17(19)6-7-29(20)21/h4-5,8-13H,6-7,14H2,1-3H3/b27-21+
• InChIKey: IMPGFPVEVUEESJ-SZXQPVLSSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2H-1,3-benzodioxol-5-yl)-9,10-dimethoxy-4H,6H,7H-pyrido[2,1-a]isoquinolin-4-ylidene]-6-methyl-3,4-dihydro-2H-pyran-2,4-dione
• IUPAC传统名: 3-[2-(2H-1,3-benzodioxol-5-yl)-9,10-dimethoxy-6H,7H-pyrido[2,1-a]isoquinolin-4-ylidene]-6-methylpyran-2,4-dione

登记号

• PubChem SID: 164273671
• PubChem CID: 16407757

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.3185904
• LogD (pH = 7.4): 3.3191144
• Log P: 3.3191211
• 摩尔折射率: 135.9048 cm^3
• 极化性: 50.267624 Å^3
• 极化表面积: 83.53 Å^2
• 可自由旋转的化学键: 3
• 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