N-[2-(1H-imidazol-4-yl)ethyl]quinoxaline-5-carboxamide

• ChemBase编号: 770612
• 分子式: C14H13N5O
• 平均质量: 267.28592
• 单一同位素质量: 267.11201006
• SMILES: c1(c2nccnc2ccc1)C(=O)NCCc1nc[nH]c1
• Canonical SMILES: O=C(c1cccc2c1nccn2)NCCc1c[nH]cn1
• InChI: InChI=1S/C14H13N5O/c20-14(18-5-4-10-8-15-9-19-10)11-2-1-3-12-13(11)17-7-6-16-12/h1-3,6-9H,4-5H2,(H,15,19)(H,18,20)
• InChIKey: FALVUJWAGKTKAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]quinoxaline-5-carboxamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]quinoxaline-5-carboxamide
• 别名: N-[2-(1H-imidazol-4-yl)ethyl]quinoxaline-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.087295
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.49121985
• LogD (pH = 7.4): 0.24585591
• Log P: 0.29788244
• 摩尔折射率: 73.1701 cm^3
• 极化性: 28.981602 Å^3
• 极化表面积: 83.56 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: 4
• 质子供体: 2
• Log P: 0.72
• LOG S: -1.76
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4