3-oxo-N-[1-(pyrazin-2-yl)propan-2-yl]-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

• ChemBase编号: 691045
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: N1c2c(NCC1=O)ccc(C(=O)NC(Cc1nccnc1)C)c2
• Canonical SMILES: CC(NC(=O)c1ccc2c(c1)NC(=O)CN2)Cc1cnccn1
• InChI: InChI=1S/C16H17N5O2/c1-10(6-12-8-17-4-5-18-12)20-16(23)11-2-3-13-14(7-11)21-15(22)9-19-13/h2-5,7-8,10,19H,6,9H2,1H3,(H,20,23)(H,21,22)
• InChIKey: XBJQWBWSWYRJLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-oxo-N-[1-(pyrazin-2-yl)propan-2-yl]-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
• IUPAC传统名: 3-oxo-N-[1-(pyrazin-2-yl)propan-2-yl]-2,4-dihydro-1H-quinoxaline-6-carboxamide
• 别名: N-(1-methyl-2-pyrazin-2-ylethyl)-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 12.869124
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.51643705
• LogD (pH = 7.4): -0.51643384
• Log P: -0.5164324
• 摩尔折射率: 87.4256 cm^3
• 极化性: 31.80548 Å^3
• 极化表面积: 96.01 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: 3
• Log P: -0.4
• LOG S: -2.44
• 极化表面积: 96.01 Å^2
• 可自由旋转的化学键: 4