N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-(3-hydroxyquinoxalin-2-yl)-N-methylpropanamide

• ChemBase编号: 440418
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: c1(nnc(o1)CC)CN(C(=O)CCc1nc2c(nc1O)cccc2)C
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)CCc1nc2ccccc2nc1O)C
• InChI: InChI=1S/C17H19N5O3/c1-3-14-20-21-15(25-14)10-22(2)16(23)9-8-13-17(24)19-12-7-5-4-6-11(12)18-13/h4-7H,3,8-10H2,1-2H3,(H,19,24)
• InChIKey: ZZAOFYGIXSPKIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-(3-hydroxyquinoxalin-2-yl)-N-methylpropanamide
• IUPAC传统名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-(3-hydroxyquinoxalin-2-yl)-N-methylpropanamide
• 别名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-(3-hydroxy-2-quinoxalinyl)-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): 0.78927815
• LogD (pH = 7.4): 0.7891944
• Log P: 0.7892929
• 摩尔折射率: 90.778 cm^3
• 极化性: 35.401527 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: 1.38
• LOG S: -2.87
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 6