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

• ChemBase编号: 228208
• 分子式: C19H19NO6
• 平均质量: 357.35726
• 单一同位素质量: 357.12123733
• SMILES: c12c(C(=O)CC(N1)c1c(c(c(cc1)OC)OC)OC)cc1c(c2)OCO1
• Canonical SMILES: COc1c(ccc(c1OC)OC)C1CC(=O)c2c(N1)cc1c(c2)OCO1
• InChI: InChI=1S/C19H19NO6/c1-22-15-5-4-10(18(23-2)19(15)24-3)12-7-14(21)11-6-16-17(26-9-25-16)8-13(11)20-12/h4-6,8,12,20H,7,9H2,1-3H3
• InChIKey: KAKXESAKJXEEDV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164284118
• PubChem CID: 71755323

理论计算性质

• Acid pKa: 11.500064
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.5263546
• LogD (pH = 7.4): 2.5264404
• Log P: 2.526473
• 摩尔折射率: 94.2342 cm^3
• 极化性: 35.97873 Å^3
• 极化表面积: 75.25 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: Derivatives & analogs of Natural Compounds