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

• ChemBase编号: 855065
• 分子式: C24H26N2O5
• 平均质量: 422.47364
• 单一同位素质量: 422.18417194
• SMILES: c1(nc2c(cc1CN1CCCOCC1)cc1c(c2)OCO1)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1cccc(c1OC)c1nc2cc3OCOc3cc2cc1CN1CCOCCC1
• InChI: InChI=1S/C24H26N2O5/c1-27-20-6-3-5-18(24(20)28-2)23-17(14-26-7-4-9-29-10-8-26)11-16-12-21-22(31-15-30-21)13-19(16)25-23/h3,5-6,11-13H,4,7-10,14-15H2,1-2H3
• InChIKey: GNEDFDPUEREYCZ-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}-1,4-oxazepane
• IUPAC传统名: 4-{[6-(2,3-dimethoxyphenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-1,4-oxazepane
• 别名: 6-(2,3-dimethoxyphenyl)-7-(1,4-oxazepan-4-ylmethyl)[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): 0.6175937
• LogD (pH = 7.4): 2.3917768
• Log P: 3.254723
• 摩尔折射率: 115.9194 cm^3
• 极化性: 47.937237 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: 3.64
• LOG S: -4.38
• 极化表面积: 62.28 Å^2
• 可自由旋转的化学键: 5