3-(3-hydroxyquinoxalin-2-yl)-1-[2-(3-methoxyphenyl)azetidin-1-yl]propan-1-one

• ChemBase编号: 852155
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: N1(C(CC1)c1cc(OC)ccc1)C(=O)CCc1nc2c(nc1O)cccc2
• Canonical SMILES: COc1cccc(c1)C1CCN1C(=O)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C21H21N3O3/c1-27-15-6-4-5-14(13-15)19-11-12-24(19)20(25)10-9-18-21(26)23-17-8-3-2-7-16(17)22-18/h2-8,13,19H,9-12H2,1H3,(H,23,26)
• InChIKey: UIUZTAVUJUBYSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxyquinoxalin-2-yl)-1-[2-(3-methoxyphenyl)azetidin-1-yl]propan-1-one
• IUPAC传统名: 3-(3-hydroxyquinoxalin-2-yl)-1-[2-(3-methoxyphenyl)azetidin-1-yl]propan-1-one
• 别名: 3-{3-[2-(3-methoxyphenyl)-1-azetidinyl]-3-oxopropyl}-2-quinoxalinol

理论计算性质

JChem

• Acid pKa: 11.039274
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.701602
• LogD (pH = 7.4): 2.7015183
• Log P: 2.7016168
• 摩尔折射率: 100.4876 cm^3
• 极化性: 40.298416 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.48
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5