N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-3-(3-hydroxyquinoxalin-2-yl)propanamide

• ChemBase编号: 829118
• 分子式: C19H15F4N3O2
• 平均质量: 393.3349128
• 单一同位素质量: 393.11003962
• SMILES: n1c(c(nc2c1cccc2)CCC(=O)NCc1c(cc(C(F)(F)F)cc1)F)O
• Canonical SMILES: O=C(NCc1ccc(cc1F)C(F)(F)F)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C19H15F4N3O2/c20-13-9-12(19(21,22)23)6-5-11(13)10-24-17(27)8-7-16-18(28)26-15-4-2-1-3-14(15)25-16/h1-6,9H,7-8,10H2,(H,24,27)(H,26,28)
• InChIKey: JJAOECVVZZBTBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-3-(3-hydroxyquinoxalin-2-yl)propanamide
• IUPAC传统名: N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-3-(3-hydroxyquinoxalin-2-yl)propanamide
• 别名: N-[2-fluoro-4-(trifluoromethyl)benzyl]-3-(3-hydroxy-2-quinoxalinyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.035684
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.7079458
• LogD (pH = 7.4): 3.7078612
• Log P: 3.7079604
• 摩尔折射率: 92.7512 cm^3
• 极化性: 35.599712 Å^3
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.0
• LOG S: -4.63
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 6