N-[1-(hydroxymethyl)cycloheptyl]quinoxaline-5-carboxamide

• ChemBase编号: 494048
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(C(=O)NC2(CO)CCCCCC2)c2nccnc2ccc1
• Canonical SMILES: OCC1(CCCCCC1)NC(=O)c1cccc2c1nccn2
• InChI: InChI=1S/C17H21N3O2/c21-12-17(8-3-1-2-4-9-17)20-16(22)13-6-5-7-14-15(13)19-11-10-18-14/h5-7,10-11,21H,1-4,8-9,12H2,(H,20,22)
• InChIKey: FCXWBVOMLLFYOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(hydroxymethyl)cycloheptyl]quinoxaline-5-carboxamide
• IUPAC传统名: N-[1-(hydroxymethyl)cycloheptyl]quinoxaline-5-carboxamide
• 别名: N-[1-(hydroxymethyl)cycloheptyl]quinoxaline-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.442383
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8508968
• LogD (pH = 7.4): 1.8509005
• Log P: 1.8509007
• 摩尔折射率: 83.2226 cm^3
• 极化性: 33.515614 Å^3
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.72
• LOG S: -3.71
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 3