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

• ChemBase编号: 674656
• 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(Cc1nnc(o1)CC)CC
• Canonical SMILES: CCN(C(=O)Cn1c(=O)c(C)nc2c1cccc2)Cc1nnc(o1)CC
• InChI: InChI=1S/C18H21N5O3/c1-4-15-20-21-16(26-15)10-22(5-2)17(24)11-23-14-9-7-6-8-13(14)19-12(3)18(23)25/h6-9H,4-5,10-11H2,1-3H3
• InChIKey: XJNFITOMLDIBRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.18592
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.170886
• LogD (pH = 7.4): 0.17090178
• Log P: 0.17090198
• 摩尔折射率: 98.4521 cm^3
• 极化性: 35.807747 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: 0.71
• LOG S: -2.4
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 6