N,2,3-trimethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]quinoxaline-6-carboxamide

• ChemBase编号: 464937
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: n1c(noc1CN(C(=O)c1cc2nc(c(nc2cc1)C)C)C)c1ccccc1
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)nc(c(n2)C)C)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C21H19N5O2/c1-13-14(2)23-18-11-16(9-10-17(18)22-13)21(27)26(3)12-19-24-20(25-28-19)15-7-5-4-6-8-15/h4-11H,12H2,1-3H3
• InChIKey: JSGQTPJJAVFCCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9989913
• LogD (pH = 7.4): 2.9990659
• Log P: 2.9990668
• 摩尔折射率: 115.472 cm^3
• 极化性: 41.077114 Å^3
• 极化表面积: 85.01 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: 6
• 质子供体: 0
• Log P: 2.69
• LOG S: -4.22
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 4