3-oxo-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)-3,4-dihydroquinoxaline-2-carboxamide

• ChemBase编号: 478773
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1(nc2c([nH]c1=O)cccc2)C(=O)N(Cc1ccncc1)CC1OCCC1
• Canonical SMILES: O=C(c1nc2ccccc2[nH]c1=O)N(Cc1ccncc1)CC1CCCO1
• InChI: InChI=1S/C20H20N4O3/c25-19-18(22-16-5-1-2-6-17(16)23-19)20(26)24(13-15-4-3-11-27-15)12-14-7-9-21-10-8-14/h1-2,5-10,15H,3-4,11-13H2,(H,23,25)
• InChIKey: OZMHKZSLMLXCGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-oxo-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)-3,4-dihydroquinoxaline-2-carboxamide
• IUPAC传统名: 3-oxo-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)-4H-quinoxaline-2-carboxamide
• 别名: 3-oxo-N-(pyridin-4-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)-3,4-dihydroquinoxaline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.9984045
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6447471
• LogD (pH = 7.4): 1.7526251
• Log P: 1.7543486
• 摩尔折射率: 103.0755 cm^3
• 极化性: 37.957508 Å^3
• 极化表面积: 83.89 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: 1
• Log P: 0.46
• LOG S: -0.95
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 5