N-ethyl-2-(2-oxo-1,2-dihydroquinoxalin-1-yl)-N-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

• ChemBase编号: 567613
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: n1(c(=O)cnc2c1cccc2)CC(=O)N(Cc1nc(no1)C(C)C)CC
• Canonical SMILES: CCN(C(=O)Cn1c(=O)cnc2c1cccc2)Cc1onc(n1)C(C)C
• InChI: InChI=1S/C18H21N5O3/c1-4-22(10-15-20-18(12(2)3)21-26-15)17(25)11-23-14-8-6-5-7-13(14)19-9-16(23)24/h5-9,12H,4,10-11H2,1-3H3
• InChIKey: QZLUEKUUOAZBRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-(2-oxo-1,2-dihydroquinoxalin-1-yl)-N-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• IUPAC传统名: N-ethyl-N-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-(2-oxoquinoxalin-1-yl)acetamide
• 别名: N-ethyl-N-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-(2-oxoquinoxalin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.186146
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9611667
• LogD (pH = 7.4): 1.9611763
• Log P: 1.9611764
• 摩尔折射率: 98.4111 cm^3
• 极化性: 35.807487 Å^3
• 极化表面积: 91.9 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: 6
• 质子供体: 0
• Log P: 1.37
• LOG S: -2.96
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 6