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

• ChemBase编号: 697703
• 分子式: C22H19FN4O3
• 平均质量: 406.4096632
• 单一同位素质量: 406.14411871
• SMILES: n1c(c(cc2c1cc1c(c2)OCO1)CN(Cc1nc(on1)C)C)c1ccc(cc1)F
• Canonical SMILES: CN(Cc1cc2cc3OCOc3cc2nc1c1ccc(cc1)F)Cc1noc(n1)C
• InChI: InChI=1S/C22H19FN4O3/c1-13-24-21(26-30-13)11-27(2)10-16-7-15-8-19-20(29-12-28-19)9-18(15)25-22(16)14-3-5-17(23)6-4-14/h3-9H,10-12H2,1-2H3
• InChIKey: FSEKCPSIAXVVPB-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)[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amine
• IUPAC传统名: {[6-(4-fluorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}(methyl)[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amine
• 别名: 1-[6-(4-fluorophenyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.4422655
• LogD (pH = 7.4): 4.1395774
• Log P: 4.1621966
• 摩尔折射率: 108.4496 cm^3
• 极化性: 43.504547 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: 3.66
• LOG S: -4.28
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 5