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

• ChemBase编号: 561224
• 分子式: C24H24FN3O3
• 平均质量: 421.4640632
• 单一同位素质量: 421.18016986
• SMILES: n1c(c(cc2c1cc1c(c2)OCO1)CN1CC(N2CCOCC2)C1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1nc2cc3OCOc3cc2cc1CN1CC(C1)N1CCOCC1
• InChI: InChI=1S/C24H24FN3O3/c25-19-3-1-16(2-4-19)24-18(12-27-13-20(14-27)28-5-7-29-8-6-28)9-17-10-22-23(31-15-30-22)11-21(17)26-24/h1-4,9-11,20H,5-8,12-15H2
• InChIKey: IQNHGIHGWDFYFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[6-(4-fluorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}azetidin-3-yl)morpholine
• IUPAC传统名: 4-(1-{[6-(4-fluorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}azetidin-3-yl)morpholine
• 别名: 6-(4-fluorophenyl)-7-{[3-(4-morpholinyl)-1-azetidinyl]methyl}[1,3]dioxolo[4,5-g]quinoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2732561
• LogD (pH = 7.4): 3.006611
• Log P: 3.5596945
• 摩尔折射率: 114.0643 cm^3
• 极化性: 47.017475 Å^3
• 极化表面积: 47.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.01
• LOG S: -2.98
• 极化表面积: 47.06 Å^2
• 可自由旋转的化学键: 4