N-ethyl-2,3-dimethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}quinoxaline-6-carboxamide

• ChemBase编号: 716331
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1c(noc1CC(C)C)CN(C(=O)c1cc2nc(c(nc2cc1)C)C)CC
• Canonical SMILES: CCN(C(=O)c1ccc2c(c1)nc(c(n2)C)C)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C20H25N5O2/c1-6-25(11-18-23-19(27-24-18)9-12(2)3)20(26)15-7-8-16-17(10-15)22-14(5)13(4)21-16/h7-8,10,12H,6,9,11H2,1-5H3
• InChIKey: AHDNFQWSOQYLCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2,3-dimethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}quinoxaline-6-carboxamide
• IUPAC传统名: N-ethyl-2,3-dimethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}quinoxaline-6-carboxamide
• 别名: N-ethyl-N-[(5-isobutyl-1,2,4-oxadiazol-3-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): 2.8825758
• LogD (pH = 7.4): 2.8826501
• Log P: 2.882651
• 摩尔折射率: 103.2104 cm^3
• 极化性: 39.927197 Å^3
• 极化表面积: 85.01 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: 2.79
• LOG S: -4.26
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 6