6-(3,4-dimethoxyphenyl)-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]quinolin-8-one

• ChemBase编号: 227918
• 分子式: C18H17NO5
• 平均质量: 327.33128
• 单一同位素质量: 327.11067265
• SMILES: c12c(C(=O)CC(N1)c1cc(c(cc1)OC)OC)cc1c(c2)OCO1
• Canonical SMILES: COc1cc(ccc1OC)C1CC(=O)c2c(N1)cc1c(c2)OCO1
• InChI: InChI=1S/C18H17NO5/c1-21-15-4-3-10(5-16(15)22-2)12-7-14(20)11-6-17-18(24-9-23-17)8-13(11)19-12/h3-6,8,12,19H,7,9H2,1-2H3
• InChIKey: QTKGDVNPJPWSBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3,4-dimethoxyphenyl)-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]quinolin-8-one
• IUPAC传统名: 6-(3,4-dimethoxyphenyl)-2H,5H,6H,7H-[1,3]dioxolo[4,5-g]quinolin-8-one

登记号

• PubChem SID: 164283828
• PubChem CID: 71755037

理论计算性质

• Acid pKa: 11.500311
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6839974
• LogD (pH = 7.4): 2.6841116
• Log P: 2.6841443
• 摩尔折射率: 87.771 cm^3
• 极化性: 33.43611 Å^3
• 极化表面积: 66.02 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: Derivatives & analogs of Natural Compounds