N-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}-3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxamide

• ChemBase编号: 222653
• 分子式: C29H26N2O6
• 平均质量: 498.52654
• 单一同位素质量: 498.17908656
• SMILES: c12oc(c(c(=O)c2cccc1C(=O)Nc1c2c(c(c3c1CCN(C3)C)OC)OCO2)C)c1ccccc1
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)NC(=O)c1cccc2c1oc(c1ccccc1)c(c2=O)C
• InChI: InChI=1S/C29H26N2O6/c1-16-23(32)19-10-7-11-20(25(19)37-24(16)17-8-5-4-6-9-17)29(33)30-22-18-12-13-31(2)14-21(18)26(34-3)28-27(22)35-15-36-28/h4-11H,12-15H2,1-3H3,(H,30,33)
• InChIKey: ICANAYCBTQLVOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}-3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxamide
• IUPAC传统名: N-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}-3-methyl-4-oxo-2-phenylchromene-8-carboxamide

登记号

• PubChem SID: 164278563
• PubChem CID: 39378347

理论计算性质

• Acid pKa: 9.802255
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.6701727
• LogD (pH = 7.4): 3.819396
• Log P: 3.9016678
• 摩尔折射率: 140.9442 cm^3
• 极化性: 52.7902 Å^3
• 极化表面积: 86.33 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