4-{[6-(2,5-dimethoxyphenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}morpholine

• ChemBase编号: 838458
• 分子式: C23H24N2O5
• 平均质量: 408.44706
• 单一同位素质量: 408.16852188
• SMILES: c1(nc2c(cc1CN1CCOCC1)cc1c(c2)OCO1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)c1nc2cc3OCOc3cc2cc1CN1CCOCC1)OC
• InChI: InChI=1S/C23H24N2O5/c1-26-17-3-4-20(27-2)18(11-17)23-16(13-25-5-7-28-8-6-25)9-15-10-21-22(30-14-29-21)12-19(15)24-23/h3-4,9-12H,5-8,13-14H2,1-2H3
• InChIKey: QKJMXMMZFIFPNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[6-(2,5-dimethoxyphenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}morpholine
• IUPAC传统名: 4-{[6-(2,5-dimethoxyphenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}morpholine
• 别名: 6-(2,5-dimethoxyphenyl)-7-(4-morpholinylmethyl)[1,3]dioxolo[4,5-g]quinoline

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.9249501
• LogD (pH = 7.4): 3.1073613
• Log P: 3.1947634
• 摩尔折射率: 111.054 cm^3
• 极化性: 46.090717 Å^3
• 极化表面积: 62.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.34
• 极化表面积: 62.28 Å^2
• 可自由旋转的化学键: 5