N-methyl-2-{3-oxo-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-4-yl}-N-{[3-(trifluoromethyl)phenyl]methyl}acetamide

• ChemBase编号: 826871
• 分子式: C18H16F3N3O3
• 平均质量: 379.3331496
• 单一同位素质量: 379.11437605
• SMILES: N1(c2c(OCC1=O)cccn2)CC(=O)N(Cc1cc(C(F)(F)F)ccc1)C
• Canonical SMILES: O=C(N(Cc1cccc(c1)C(F)(F)F)C)CN1C(=O)COc2c1nccc2
• InChI: InChI=1S/C18H16F3N3O3/c1-23(9-12-4-2-5-13(8-12)18(19,20)21)15(25)10-24-16(26)11-27-14-6-3-7-22-17(14)24/h2-8H,9-11H2,1H3
• InChIKey: ABAWCHNQDZRMIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{3-oxo-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-4-yl}-N-{[3-(trifluoromethyl)phenyl]methyl}acetamide
• IUPAC传统名: N-methyl-2-{3-oxo-2H-pyrido[3,2-b][1,4]oxazin-4-yl}-N-{[3-(trifluoromethyl)phenyl]methyl}acetamide
• 别名: N-methyl-2-(3-oxo-2,3-dihydro-4H-pyrido[3,2-b][1,4]oxazin-4-yl)-N-[3-(trifluoromethyl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.211031
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7159184
• LogD (pH = 7.4): 1.7161763
• Log P: 1.7161795
• 摩尔折射率: 90.3841 cm^3
• 极化性: 33.6276 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.35
• LOG S: -3.12
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5