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

• ChemBase编号: 735025
• 分子式: C23H21FN4O3
• 平均质量: 420.4362432
• 单一同位素质量: 420.15976877
• SMILES: c1(nc(no1)C)C(N(Cc1c(nc2c(c1)cc1c(c2)OCO1)c1ccc(cc1)F)C)C
• Canonical SMILES: CN(C(c1onc(n1)C)C)Cc1cc2cc3OCOc3cc2nc1c1ccc(cc1)F
• InChI: InChI=1S/C23H21FN4O3/c1-13(23-25-14(2)27-31-23)28(3)11-17-8-16-9-20-21(30-12-29-20)10-19(16)26-22(17)15-4-6-18(24)7-5-15/h4-10,13H,11-12H2,1-3H3
• InChIKey: RKAFNMUPAHYPLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.0553823
• LogD (pH = 7.4): 4.5018597
• Log P: 4.6866927
• 摩尔折射率: 112.9435 cm^3
• 极化性: 45.345165 Å^3
• 极化表面积: 73.51 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: 4.0
• LOG S: -4.67
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 5