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

• ChemBase编号: 701457
• 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(on1)C)CC)c1ccc(cc1)F
• Canonical SMILES: CCN(Cc1cc2cc3OCOc3cc2nc1c1ccc(cc1)F)Cc1noc(n1)C
• InChI: InChI=1S/C23H21FN4O3/c1-3-28(12-22-25-14(2)31-27-22)11-17-8-16-9-20-21(30-13-29-20)10-19(16)26-23(17)15-4-6-18(24)7-5-15/h4-10H,3,11-13H2,1-2H3
• InChIKey: VEUFXKZZZALUDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.570135
• LogD (pH = 7.4): 4.4715395
• Log P: 4.511981
• 摩尔折射率: 113.1982 cm^3
• 极化性: 45.345757 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