1-{2-[3-(2-fluorophenoxy)azetidin-1-yl]-2-oxoethyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 859090
• 分子式: C20H17FN2O3
• 平均质量: 352.3589832
• 单一同位素质量: 352.12232063
• SMILES: n1(c(=O)ccc2c1cccc2)CC(=O)N1CC(C1)Oc1c(F)cccc1
• Canonical SMILES: O=C(N1CC(C1)Oc1ccccc1F)Cn1c(=O)ccc2c1cccc2
• InChI: InChI=1S/C20H17FN2O3/c21-16-6-2-4-8-18(16)26-15-11-22(12-15)20(25)13-23-17-7-3-1-5-14(17)9-10-19(23)24/h1-10,15H,11-13H2
• InChIKey: IKVOKSHCGYDOQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(2-fluorophenoxy)azetidin-1-yl]-2-oxoethyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-{2-[3-(2-fluorophenoxy)azetidin-1-yl]-2-oxoethyl}quinolin-2-one
• 别名: 1-{2-[3-(2-fluorophenoxy)azetidin-1-yl]-2-oxoethyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.21964
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2545948
• LogD (pH = 7.4): 2.2545948
• Log P: 2.2545948
• 摩尔折射率: 94.5651 cm^3
• 极化性: 35.79101 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.49
• LOG S: -3.9
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 4