N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2-(3-methyl-2-oxo-1,2-dihydroquinoxalin-1-yl)acetamide

• ChemBase编号: 374315
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: n1(c(=O)c(nc2c1cccc2)C)CC(=O)N(Cc1c(onc1C)C)C
• Canonical SMILES: CN(C(=O)Cn1c(=O)c(C)nc2c1cccc2)Cc1c(C)noc1C
• InChI: InChI=1S/C18H20N4O3/c1-11-14(13(3)25-20-11)9-21(4)17(23)10-22-16-8-6-5-7-15(16)19-12(2)18(22)24/h5-8H,9-10H2,1-4H3
• InChIKey: PQNHYECGSZIJPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2-(3-methyl-2-oxo-1,2-dihydroquinoxalin-1-yl)acetamide
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2-(3-methyl-2-oxoquinoxalin-1-yl)acetamide
• 别名: N-[(3,5-dimethylisoxazol-4-yl)methyl]-N-methyl-2-(3-methyl-2-oxoquinoxalin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.252974
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6313057
• LogD (pH = 7.4): 0.63136345
• Log P: 0.63136417
• 摩尔折射率: 95.5665 cm^3
• 极化性: 34.74 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: 0.31
• LOG S: -3.26
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 4