N-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-3-oxo-3,4-dihydroquinoxaline-2-carboxamide

• ChemBase编号: 605603
• 分子式: C17H12FN5O2
• 平均质量: 337.3078832
• 单一同位素质量: 337.09750287
• SMILES: c1(nc2c([nH]c1=O)cccc2)C(=O)NCc1nc2c([nH]1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CNC(=O)c1nc2ccccc2[nH]c1=O
• InChI: InChI=1S/C17H12FN5O2/c18-9-5-6-12-13(7-9)21-14(20-12)8-19-16(24)15-17(25)23-11-4-2-1-3-10(11)22-15/h1-7H,8H2,(H,19,24)(H,20,21)(H,23,25)
• InChIKey: ZLHJEUGNNBXMPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-3-oxo-3,4-dihydroquinoxaline-2-carboxamide
• IUPAC传统名: N-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-3-oxo-4H-quinoxaline-2-carboxamide
• 别名: N-[(5-fluoro-1H-benzimidazol-2-yl)methyl]-3-oxo-3,4-dihydroquinoxaline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.730899
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.7037095
• LogD (pH = 7.4): 1.8297979
• Log P: 1.8318826
• 摩尔折射率: 90.5349 cm^3
• 极化性: 33.66945 Å^3
• 极化表面积: 99.24 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: 3
• Log P: 1.74
• LOG S: -3.15
• 极化表面积: 103.53 Å^2
• 可自由旋转的化学键: 3