N-(2-methoxyethyl)-3-oxo-N-(thiophen-2-ylmethyl)-3,4-dihydroquinoxaline-2-carboxamide

• ChemBase编号: 578116
• 分子式: C17H17N3O3S
• 平均质量: 343.40018
• 单一同位素质量: 343.09906242
• SMILES: c1(nc2c([nH]c1=O)cccc2)C(=O)N(Cc1sccc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1nc2ccccc2[nH]c1=O)Cc1cccs1
• InChI: InChI=1S/C17H17N3O3S/c1-23-9-8-20(11-12-5-4-10-24-12)17(22)15-16(21)19-14-7-3-2-6-13(14)18-15/h2-7,10H,8-9,11H2,1H3,(H,19,21)
• InChIKey: IGQILQROHUTUTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-3-oxo-N-(thiophen-2-ylmethyl)-3,4-dihydroquinoxaline-2-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-3-oxo-N-(thiophen-2-ylmethyl)-4H-quinoxaline-2-carboxamide
• 别名: N-(2-methoxyethyl)-3-oxo-N-(2-thienylmethyl)-3,4-dihydroquinoxaline-2-carboxamide

理论计算性质

JChem

• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.998392
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4193366
• LogD (pH = 7.4): 2.4192338
• Log P: 2.419338
• 摩尔折射率: 94.9111 cm^3
• 极化性: 34.582317 Å^3

Provided by Chembridge

• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.67