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

• ChemBase编号: 722054
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: n1c(noc1CNC(=O)c1cc2nc(c(nc2cc1)C)C)Cc1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)NCc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C21H19N5O2/c1-13-14(2)24-18-11-16(8-9-17(18)23-13)21(27)22-12-20-25-19(26-28-20)10-15-6-4-3-5-7-15/h3-9,11H,10,12H2,1-2H3,(H,22,27)
• InChIKey: KJYDKFRHYHBSCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.317599
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.726181
• LogD (pH = 7.4): 2.7262566
• Log P: 2.7262576
• 摩尔折射率: 104.5105 cm^3
• 极化性: 40.308834 Å^3
• 极化表面积: 93.8 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: 1
• Log P: 2.38
• LOG S: -3.96
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 5