N-[1-(2,5-difluorophenyl)cyclopropyl]-4-methyl-3-oxo-3,4-dihydroquinoxaline-2-carboxamide

• ChemBase编号: 570217
• 分子式: C19H15F2N3O2
• 平均质量: 355.3381064
• 单一同位素质量: 355.11323318
• SMILES: c1(c(=O)n(c2c(n1)cccc2)C)C(=O)NC1(c2c(ccc(c2)F)F)CC1
• Canonical SMILES: Fc1ccc(c(c1)C1(CC1)NC(=O)c1nc2ccccc2n(c1=O)C)F
• InChI: InChI=1S/C19H15F2N3O2/c1-24-15-5-3-2-4-14(15)22-16(18(24)26)17(25)23-19(8-9-19)12-10-11(20)6-7-13(12)21/h2-7,10H,8-9H2,1H3,(H,23,25)
• InChIKey: DCLPHBMLBXVELF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,5-difluorophenyl)cyclopropyl]-4-methyl-3-oxo-3,4-dihydroquinoxaline-2-carboxamide
• IUPAC传统名: N-[1-(2,5-difluorophenyl)cyclopropyl]-4-methyl-3-oxoquinoxaline-2-carboxamide
• 别名: N-[1-(2,5-difluorophenyl)cyclopropyl]-4-methyl-3-oxo-3,4-dihydroquinoxaline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.7480755
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.868557
• LogD (pH = 7.4): 2.8683865
• Log P: 2.8685591
• 摩尔折射率: 92.7305 cm^3
• 极化性: 33.87841 Å^3
• 极化表面积: 61.77 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: 3
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.56
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 3