N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-(2-oxo-1,2-dihydroquinoxalin-1-yl)acetamide

• ChemBase编号: 562968
• 分子式: C16H16N4O3
• 平均质量: 312.32324
• 单一同位素质量: 312.12224039
• SMILES: n1(c(=O)cnc2c1cccc2)CC(=O)N(Cc1onc(c1)C)C
• Canonical SMILES: O=C(N(Cc1onc(c1)C)C)Cn1c(=O)cnc2c1cccc2
• InChI: InChI=1S/C16H16N4O3/c1-11-7-12(23-18-11)9-19(2)16(22)10-20-14-6-4-3-5-13(14)17-8-15(20)21/h3-8H,9-10H2,1-2H3
• InChIKey: FYNZPRMNHPEIMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-(2-oxo-1,2-dihydroquinoxalin-1-yl)acetamide
• IUPAC传统名: N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-(2-oxoquinoxalin-1-yl)acetamide
• 别名: N-methyl-N-[(3-methylisoxazol-5-yl)methyl]-2-(2-oxoquinoxalin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.233566
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.38440752
• LogD (pH = 7.4): 0.38442147
• Log P: 0.38442165
• 摩尔折射率: 85.8046 cm^3
• 极化性: 31.15093 Å^3
• 极化表面积: 79.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.16
• LOG S: -2.92
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 4