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

• ChemBase编号: 652757
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: n1(c(=O)c(nc2c1cccc2)C)CC(=O)N(Cc1nc(on1)C(C)C)C
• Canonical SMILES: O=C(N(Cc1noc(n1)C(C)C)C)Cn1c(=O)c(C)nc2c1cccc2
• InChI: InChI=1S/C18H21N5O3/c1-11(2)17-20-15(21-26-17)9-22(4)16(24)10-23-14-8-6-5-7-13(14)19-12(3)18(23)25/h5-8,11H,9-10H2,1-4H3
• InChIKey: RQUIXRKRJJPNDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.221723
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4502186
• LogD (pH = 7.4): 1.4502342
• Log P: 1.4502344
• 摩尔折射率: 98.1522 cm^3
• 极化性: 35.807594 Å^3
• 极化表面积: 91.9 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: 6
• 质子供体: 0
• Log P: 0.53
• LOG S: -2.24
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 5