[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]({[6-(4-fluorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl})methylamine

• ChemBase编号: 487056
• 分子式: C23H21FN4O3
• 平均质量: 420.4362432
• 单一同位素质量: 420.15976877
• SMILES: n1c(c(cc2c1cc1c(c2)OCO1)CN(Cc1nc(no1)CC)C)c1ccc(cc1)F
• Canonical SMILES: CCc1noc(n1)CN(Cc1cc2cc3OCOc3cc2nc1c1ccc(cc1)F)C
• InChI: InChI=1S/C23H21FN4O3/c1-3-21-26-22(31-27-21)12-28(2)11-16-8-15-9-19-20(30-13-29-19)10-18(15)25-23(16)14-4-6-17(24)7-5-14/h4-10H,3,11-13H2,1-2H3
• InChIKey: LFWTVRMBXJCXLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]({[6-(4-fluorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl})methylamine
• IUPAC传统名: [(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]({[6-(4-fluorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl})methylamine
• 别名: 1-(3-ethyl-1,2,4-oxadiazol-5-yl)-N-{[6-(4-fluorophenyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.4552417
• LogD (pH = 7.4): 4.7059402
• Log P: 4.811167
• 摩尔折射率: 113.0765 cm^3
• 极化性: 45.34511 Å^3
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.19
• LOG S: -4.83
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 6