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

• ChemBase编号: 681531
• 分子式: C25H21FN2O2
• 平均质量: 400.4448432
• 单一同位素质量: 400.15870614
• SMILES: n1c(c(cc2c1cc1c(c2)OCO1)CNCCc1ccccc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1nc2cc3OCOc3cc2cc1CNCCc1ccccc1
• InChI: InChI=1S/C25H21FN2O2/c26-21-8-6-18(7-9-21)25-20(15-27-11-10-17-4-2-1-3-5-17)12-19-13-23-24(30-16-29-23)14-22(19)28-25/h1-9,12-14,27H,10-11,15-16H2
• InChIKey: UAHRBOVURATBJI-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}(2-phenylethyl)amine
• IUPAC传统名: {[6-(4-fluorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}(2-phenylethyl)amine
• 别名: N-{[6-(4-fluorophenyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-2-phenylethanamine

理论计算性质

JChem

• 极化表面积: 43.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.279319
• LogD (pH = 7.4): 2.9435656
• Log P: 5.5013947
• 摩尔折射率: 113.3424 cm^3
• 极化性: 46.615604 Å^3

Provided by Chembridge

• 极化表面积: 43.38 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 5.57
• LOG S: -4.83