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

• ChemBase编号: 638387
• 分子式: C20H17FN2O2
• 平均质量: 336.3595832
• 单一同位素质量: 336.12740601
• SMILES: n1c(c(cc2c1cc1c(c2)OCO1)CNC1CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1nc2cc3OCOc3cc2cc1CNC1CC1
• InChI: InChI=1S/C20H17FN2O2/c21-15-3-1-12(2-4-15)20-14(10-22-16-5-6-16)7-13-8-18-19(25-11-24-18)9-17(13)23-20/h1-4,7-9,16,22H,5-6,10-11H2
• InChIKey: AINWDWREOQUFGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.76464915
• LogD (pH = 7.4): 1.7660366
• Log P: 3.953825
• 摩尔折射率: 91.186 cm^3
• 极化性: 38.174698 Å^3
• 极化表面积: 43.38 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: 4
• 质子供体: 1
• Log P: 3.82
• LOG S: -3.4
• 极化表面积: 43.38 Å^2
• 可自由旋转的化学键: 4