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

• ChemBase编号: 449406
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: n1c(onc1CN(C(=O)CCc1nc2c(nc1O)cccc2)CC)C1CC1
• Canonical SMILES: CCN(C(=O)CCc1nc2ccccc2nc1O)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C19H21N5O3/c1-2-24(11-16-22-19(27-23-16)12-7-8-12)17(25)10-9-15-18(26)21-14-6-4-3-5-13(14)20-15/h3-6,12H,2,7-11H2,1H3,(H,21,26)
• InChIKey: HREOCYZOTYLDMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-3-(3-hydroxyquinoxalin-2-yl)propanamide
• IUPAC传统名: N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-3-(3-hydroxyquinoxalin-2-yl)propanamide
• 别名: N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-3-(3-hydroxy-2-quinoxalinyl)propanamide

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): 2.5925412
• LogD (pH = 7.4): 2.5924587
• Log P: 2.592556
• 摩尔折射率: 98.1731 cm^3
• 极化性: 38.353024 Å^3
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.35
• LOG S: -3.03
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 7