N-ethyl-N-[2-(morpholin-4-yl)ethyl]quinoxaline-5-carboxamide

• ChemBase编号: 685514
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(C(=O)N(CCN2CCOCC2)CC)c2nccnc2ccc1
• Canonical SMILES: CCN(C(=O)c1cccc2c1nccn2)CCN1CCOCC1
• InChI: InChI=1S/C17H22N4O2/c1-2-21(9-8-20-10-12-23-13-11-20)17(22)14-4-3-5-15-16(14)19-7-6-18-15/h3-7H,2,8-13H2,1H3
• InChIKey: QRBVCPWMGHOWJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-(morpholin-4-yl)ethyl]quinoxaline-5-carboxamide
• IUPAC传统名: N-ethyl-N-[2-(morpholin-4-yl)ethyl]quinoxaline-5-carboxamide
• 别名: N-ethyl-N-(2-morpholin-4-ylethyl)quinoxaline-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.11402612
• LogD (pH = 7.4): 0.72040725
• Log P: 0.75402284
• 摩尔折射率: 88.1644 cm^3
• 极化性: 35.11494 Å^3
• 极化表面积: 58.56 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: 5
• 质子供体: 0
• Log P: -0.96
• LOG S: -1.98
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5