2-fluoro-N-(3-methoxypropyl)-N-{[6-(thiophen-2-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}benzamide

• ChemBase编号: 391143
• 分子式: C26H23FN2O4S
• 平均质量: 478.5352232
• 单一同位素质量: 478.13625645
• SMILES: n1c(c(CN(C(=O)c2c(F)cccc2)CCCOC)cc2c1cc1c(c2)OCO1)c1sccc1
• Canonical SMILES: COCCCN(C(=O)c1ccccc1F)Cc1cc2cc3OCOc3cc2nc1c1cccs1
• InChI: InChI=1S/C26H23FN2O4S/c1-31-10-5-9-29(26(30)19-6-2-3-7-20(19)27)15-18-12-17-13-22-23(33-16-32-22)14-21(17)28-25(18)24-8-4-11-34-24/h2-4,6-8,11-14H,5,9-10,15-16H2,1H3
• InChIKey: DDGKZBHGLXIZAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-(3-methoxypropyl)-N-{[6-(thiophen-2-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}benzamide
• IUPAC传统名: 2-fluoro-N-(3-methoxypropyl)-N-{[6-(thiophen-2-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}benzamide
• 别名: 2-fluoro-N-(3-methoxypropyl)-N-{[6-(2-thienyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.741556
• LogD (pH = 7.4): 4.7424974
• Log P: 4.7425094
• 摩尔折射率: 127.01 cm^3
• 极化性: 50.987194 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.17
• LOG S: -5.22
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 7