N-methyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-3-oxo-3,4-dihydroquinoxaline-2-carboxamide

• ChemBase编号: 573408
• 分子式: C20H17N5O3
• 平均质量: 375.38068
• 单一同位素质量: 375.13313943
• SMILES: c1(nc2c([nH]c1=O)cccc2)C(=O)N(Cc1nc(no1)c1cc(ccc1)C)C
• Canonical SMILES: Cc1cccc(c1)c1noc(n1)CN(C(=O)c1nc2ccccc2[nH]c1=O)C
• InChI: InChI=1S/C20H17N5O3/c1-12-6-5-7-13(10-12)18-23-16(28-24-18)11-25(2)20(27)17-19(26)22-15-9-4-3-8-14(15)21-17/h3-10H,11H2,1-2H3,(H,22,26)
• InChIKey: SNGQDUZLGQEMOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-3-oxo-3,4-dihydroquinoxaline-2-carboxamide
• IUPAC传统名: N-methyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-3-oxo-4H-quinoxaline-2-carboxamide
• 别名: N-methyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-3-oxo-3,4-dihydroquinoxaline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.998535
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.112569
• LogD (pH = 7.4): 3.112465
• Log P: 3.1125705
• 摩尔折射率: 117.3731 cm^3
• 极化性: 38.680756 Å^3
• 极化表面积: 100.69 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: 1
• Log P: 1.27
• LOG S: -3.02
• 极化表面积: 104.98 Å^2
• 可自由旋转的化学键: 4