N-methyl-3-[(3-methyl-2-oxo-1,2-dihydroquinoxalin-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide

• ChemBase编号: 366350
• 分子式: C14H13N5O3
• 平均质量: 299.28472
• 单一同位素质量: 299.1018393
• SMILES: n1(c(=O)c(nc2c1cccc2)C)Cc1nc(on1)C(=O)NC
• Canonical SMILES: CNC(=O)c1onc(n1)Cn1c(=O)c(C)nc2c1cccc2
• InChI: InChI=1S/C14H13N5O3/c1-8-14(21)19(10-6-4-3-5-9(10)16-8)7-11-17-13(22-18-11)12(20)15-2/h3-6H,7H2,1-2H3,(H,15,20)
• InChIKey: NKHPYIDAZOGGSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[(3-methyl-2-oxo-1,2-dihydroquinoxalin-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: N-methyl-3-[(3-methyl-2-oxoquinoxalin-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
• 别名: N-methyl-3-[(3-methyl-2-oxoquinoxalin-1(2H)-yl)methyl]-1,2,4-oxadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.610382
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.26079106
• LogD (pH = 7.4): 0.26078266
• Log P: 0.2608073
• 摩尔折射率: 80.2622 cm^3
• 极化性: 28.378181 Å^3
• 极化表面积: 100.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.39
• LOG S: -2.36
• 极化表面积: 102.91 Å^2
• 可自由旋转的化学键: 3