N-(1H-imidazol-2-ylmethyl)-N-methylquinoxaline-5-carboxamide

• ChemBase编号: 355251
• 分子式: C14H13N5O
• 平均质量: 267.28592
• 单一同位素质量: 267.11201006
• SMILES: c1(C(=O)N(Cc2ncc[nH]2)C)c2nccnc2ccc1
• Canonical SMILES: CN(C(=O)c1cccc2c1nccn2)Cc1ncc[nH]1
• InChI: InChI=1S/C14H13N5O/c1-19(9-12-16-6-7-17-12)14(20)10-3-2-4-11-13(10)18-8-5-15-11/h2-8H,9H2,1H3,(H,16,17)
• InChIKey: HWCQEXQHHFVYRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-imidazol-2-ylmethyl)-N-methylquinoxaline-5-carboxamide
• IUPAC传统名: N-(1H-imidazol-2-ylmethyl)-N-methylquinoxaline-5-carboxamide
• 别名: N-(1H-imidazol-2-ylmethyl)-N-methylquinoxaline-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.6071
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.35401326
• LogD (pH = 7.4): 0.25153238
• Log P: 0.27624035
• 摩尔折射率: 73.2166 cm^3
• 极化性: 28.980783 Å^3
• 极化表面积: 74.77 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: 1
• Log P: -1.7
• LOG S: -1.01
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3