1-{2-[2-(4-fluorophenyl)azetidin-1-yl]-2-oxoethyl}-3-methyl-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 448281
• 分子式: C20H18FN3O2
• 平均质量: 351.3742232
• 单一同位素质量: 351.13830505
• SMILES: n1(c(=O)c(nc2c1cccc2)C)CC(=O)N1C(CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1CCN1C(=O)Cn1c(=O)c(C)nc2c1cccc2
• InChI: InChI=1S/C20H18FN3O2/c1-13-20(26)24(18-5-3-2-4-16(18)22-13)12-19(25)23-11-10-17(23)14-6-8-15(21)9-7-14/h2-9,17H,10-12H2,1H3
• InChIKey: IQJONHDXQFXXCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(4-fluorophenyl)azetidin-1-yl]-2-oxoethyl}-3-methyl-1,2-dihydroquinoxalin-2-one
• IUPAC传统名: 1-{2-[2-(4-fluorophenyl)azetidin-1-yl]-2-oxoethyl}-3-methylquinoxalin-2-one
• 别名: 1-{2-[2-(4-fluorophenyl)azetidin-1-yl]-2-oxoethyl}-3-methylquinoxalin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.186201
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0267751
• LogD (pH = 7.4): 2.0267909
• Log P: 2.026791
• 摩尔折射率: 97.1663 cm^3
• 极化性: 35.980865 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.77
• LOG S: -3.27
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3