N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dimethylquinoxaline-6-carboxamide

• ChemBase编号: 594066
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1c(onc1CC)CN(C(=O)c1cc2nc(c(nc2cc1)C)C)CC
• Canonical SMILES: CCN(C(=O)c1ccc2c(c1)nc(c(n2)C)C)Cc1onc(n1)CC
• InChI: InChI=1S/C18H21N5O2/c1-5-16-21-17(25-22-16)10-23(6-2)18(24)13-7-8-14-15(9-13)20-12(4)11(3)19-14/h7-9H,5-6,10H2,1-4H3
• InChIKey: MSFREAFTISYHJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dimethylquinoxaline-6-carboxamide
• IUPAC传统名: N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dimethylquinoxaline-6-carboxamide
• 别名: N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dimethylquinoxaline-6-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1544056
• LogD (pH = 7.4): 2.1544802
• Log P: 2.1544812
• 摩尔折射率: 94.0608 cm^3
• 极化性: 36.247616 Å^3
• 极化表面积: 85.01 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: 1.86
• LOG S: -3.26
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 5