N-(3-hydroxy-3-phenylpropyl)-N-methylquinoxaline-6-carboxamide

• ChemBase编号: 333775
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: C(=O)(c1cc2nccnc2cc1)N(CCC(c1ccccc1)O)C
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)nccn2)CCC(c1ccccc1)O
• InChI: InChI=1S/C19H19N3O2/c1-22(12-9-18(23)14-5-3-2-4-6-14)19(24)15-7-8-16-17(13-15)21-11-10-20-16/h2-8,10-11,13,18,23H,9,12H2,1H3
• InChIKey: PECPSFBYSVQHFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxy-3-phenylpropyl)-N-methylquinoxaline-6-carboxamide
• IUPAC传统名: N-(3-hydroxy-3-phenylpropyl)-N-methylquinoxaline-6-carboxamide
• 别名: N-(3-hydroxy-3-phenylpropyl)-N-methylquinoxaline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.442646
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7511511
• LogD (pH = 7.4): 1.7511685
• Log P: 1.7511687
• 摩尔折射率: 91.7627 cm^3
• 极化性: 36.47448 Å^3
• 极化表面积: 66.32 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: 1
• Log P: 0.89
• LOG S: -2.3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5