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

• ChemBase编号: 748224
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: n1c(noc1COC)CNC(=O)c1cc2nc(c(nc2cc1)C)C
• Canonical SMILES: COCc1onc(n1)CNC(=O)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C16H17N5O3/c1-9-10(2)19-13-6-11(4-5-12(13)18-9)16(22)17-7-14-20-15(8-23-3)24-21-14/h4-6H,7-8H2,1-3H3,(H,17,22)
• InChIKey: LRAQJGMFUNEFBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.359088
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6904938
• LogD (pH = 7.4): 0.6905695
• Log P: 0.69057053
• 摩尔折射率: 86.242 cm^3
• 极化性: 33.36189 Å^3
• 极化表面积: 103.03 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: 7
• 质子供体: 1
• Log P: 0.44
• LOG S: -1.96
• 极化表面积: 103.03 Å^2
• 可自由旋转的化学键: 5