5-(4-methoxybenzoyl)-6,6,8-trimethyl-2H,5H,6H-[1,3]dioxolo[4,5-g]quinoline

• ChemBase编号: 208762
• 分子式: C21H21NO4
• 平均质量: 351.39574
• 单一同位素质量: 351.14705816
• SMILES: N1(c2c(C(=CC1(C)C)C)cc1c(c2)OCO1)C(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)N1c2cc3OCOc3cc2C(=CC1(C)C)C
• InChI: InChI=1S/C21H21NO4/c1-13-11-21(2,3)22(20(23)14-5-7-15(24-4)8-6-14)17-10-19-18(9-16(13)17)25-12-26-19/h5-11H,12H2,1-4H3
• InChIKey: QXRYUGUMVPEQQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methoxybenzoyl)-6,6,8-trimethyl-2H,5H,6H-[1,3]dioxolo[4,5-g]quinoline
• IUPAC传统名: 5-(4-methoxybenzoyl)-6,6,8-trimethyl-2H-[1,3]dioxolo[4,5-g]quinoline

登记号

• PubChem SID: 164264672
• PubChem CID: 1785228

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.752448
• LogD (pH = 7.4): 3.752448
• Log P: 3.752448
• 摩尔折射率: 99.1497 cm^3
• 极化性: 38.064022 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds