N-[2-methoxy-2-(thiophen-2-yl)ethyl]-3-oxo-3,4-dihydroquinoxaline-2-carboxamide

• ChemBase编号: 584176
• 分子式: C16H15N3O3S
• 平均质量: 329.3736
• 单一同位素质量: 329.08341236
• SMILES: c1(nc2c([nH]c1=O)cccc2)C(=O)NCC(c1sccc1)OC
• Canonical SMILES: COC(c1cccs1)CNC(=O)c1nc2ccccc2[nH]c1=O
• InChI: InChI=1S/C16H15N3O3S/c1-22-12(13-7-4-8-23-13)9-17-15(20)14-16(21)19-11-6-3-2-5-10(11)18-14/h2-8,12H,9H2,1H3,(H,17,20)(H,19,21)
• InChIKey: QHEZRUKOEFLJSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-2-(thiophen-2-yl)ethyl]-3-oxo-3,4-dihydroquinoxaline-2-carboxamide
• IUPAC传统名: N-[2-methoxy-2-(thiophen-2-yl)ethyl]-3-oxo-4H-quinoxaline-2-carboxamide
• 别名: N-[2-methoxy-2-(2-thienyl)ethyl]-3-oxo-3,4-dihydroquinoxaline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.980734
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2554276
• LogD (pH = 7.4): 2.2553208
• Log P: 2.255429
• 摩尔折射率: 89.6846 cm^3
• 极化性: 32.749763 Å^3
• 极化表面积: 79.79 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: 4
• 质子供体: 2
• Log P: 1.96
• LOG S: -3.28
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 5