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

• ChemBase编号: 394002
• 分子式: C23H24N2O4S
• 平均质量: 424.51266
• 单一同位素质量: 424.14567826
• SMILES: c1(nc2c(cc1CN1CCSCC1)cc1c(c2)OCO1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)c1nc2cc3OCOc3cc2cc1CN1CCSCC1)OC
• InChI: InChI=1S/C23H24N2O4S/c1-26-17-3-4-20(27-2)18(11-17)23-16(13-25-5-7-30-8-6-25)9-15-10-21-22(29-14-28-21)12-19(15)24-23/h3-4,9-12H,5-8,13-14H2,1-2H3
• InChIKey: UIDBTZCERUAMIA-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}thiomorpholine
• IUPAC传统名: 4-{[6-(2,5-dimethoxyphenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}thiomorpholine
• 别名: 6-(2,5-dimethoxyphenyl)-7-(4-thiomorpholinylmethyl)[1,3]dioxolo[4,5-g]quinoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3141717
• LogD (pH = 7.4): 3.077558
• Log P: 3.7744226
• 摩尔折射率: 117.3396 cm^3
• 极化性: 48.474274 Å^3
• 极化表面积: 53.05 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: 6
• 质子供体: 0
• Log P: 3.54
• LOG S: -4.31
• 极化表面积: 53.05 Å^2
• 可自由旋转的化学键: 5