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

• ChemBase编号: 852459
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: n1(c(=O)c(nc2c1cccc2)C)CC(=O)N(Cc1nc(no1)CC(C)C)C
• Canonical SMILES: CC(Cc1noc(n1)CN(C(=O)Cn1c(=O)c(C)nc2c1cccc2)C)C
• InChI: InChI=1S/C19H23N5O3/c1-12(2)9-16-21-17(27-22-16)10-23(4)18(25)11-24-15-8-6-5-7-14(15)20-13(3)19(24)26/h5-8,12H,9-11H2,1-4H3
• InChIKey: LHTRAVNFFXNNGB-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-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• IUPAC传统名: N-methyl-2-(3-methyl-2-oxoquinoxalin-1-yl)-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• 别名: N-[(3-isobutyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-2-(3-methyl-2-oxoquinoxalin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.216723
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6417271
• LogD (pH = 7.4): 1.6417427
• Log P: 1.641743
• 摩尔折射率: 102.7273 cm^3
• 极化性: 37.63953 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: 1.06
• LOG S: -2.8
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 6