N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-3-oxo-3,4-dihydroquinoxaline-2-carboxamide

• ChemBase编号: 393955
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: c1(nc2c([nH]c1=O)cccc2)C(=O)NC(c1n(ccn1)C)C1CC1
• Canonical SMILES: O=C(c1nc2ccccc2[nH]c1=O)NC(c1nccn1C)C1CC1
• InChI: InChI=1S/C17H17N5O2/c1-22-9-8-18-15(22)13(10-6-7-10)21-17(24)14-16(23)20-12-5-3-2-4-11(12)19-14/h2-5,8-10,13H,6-7H2,1H3,(H,20,23)(H,21,24)
• InChIKey: AZXHKJIUFAMBQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-3-oxo-3,4-dihydroquinoxaline-2-carboxamide
• IUPAC传统名: N-[cyclopropyl(1-methylimidazol-2-yl)methyl]-3-oxo-4H-quinoxaline-2-carboxamide
• 别名: N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-3-oxo-3,4-dihydroquinoxaline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.917251
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.99421066
• LogD (pH = 7.4): 1.4856756
• Log P: 1.5006621
• 摩尔折射率: 90.9468 cm^3
• 极化性: 33.069244 Å^3
• 极化表面积: 88.38 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: 2
• Log P: 0.66
• LOG S: -2.12
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 4