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

• ChemBase编号: 694645
• 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(c(OC)ccc1)OC
• Canonical SMILES: COc1cccc(c1OC)c1nc2cc3OCOc3cc2cc1CN1CCSCC1
• InChI: InChI=1S/C23H24N2O4S/c1-26-19-5-3-4-17(23(19)27-2)22-16(13-25-6-8-30-9-7-25)10-15-11-20-21(29-14-28-20)12-18(15)24-22/h3-5,10-12H,6-9,13-14H2,1-2H3
• InChIKey: XHCCDQRMTAOATK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[6-(2,3-dimethoxyphenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}thiomorpholine
• IUPAC传统名: 4-{[6-(2,3-dimethoxyphenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}thiomorpholine
• 别名: 6-(2,3-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): 1.3010328
• LogD (pH = 7.4): 3.065933
• Log P: 3.7744226
• 摩尔折射率: 117.3396 cm^3
• 极化性: 48.476425 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: 3.4
• LOG S: -4.19
• 极化表面积: 53.05 Å^2
• 可自由旋转的化学键: 5