3-(3-hydroxyquinoxalin-2-yl)-N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}propanamide

• ChemBase编号: 325098
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: n1c(noc1C(C)C)CN(C(=O)CCc1nc2c(nc1O)cccc2)C
• Canonical SMILES: O=C(N(Cc1noc(n1)C(C)C)C)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C18H21N5O3/c1-11(2)18-21-15(22-26-18)10-23(3)16(24)9-8-14-17(25)20-13-7-5-4-6-12(13)19-14/h4-7,11H,8-10H2,1-3H3,(H,20,25)
• InChIKey: GXIZDQJUTQLELF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxyquinoxalin-2-yl)-N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}propanamide
• IUPAC传统名: 3-(3-hydroxyquinoxalin-2-yl)-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylpropanamide
• 别名: 3-(3-hydroxy-2-quinoxalinyl)-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 11.039274
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7131915
• LogD (pH = 7.4): 2.713109
• Log P: 2.713206
• 摩尔折射率: 95.2267 cm^3
• 极化性: 37.237915 Å^3
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.26
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 6