N-methyl-2-{3-oxo-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-4-yl}-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]acetamide

• ChemBase编号: 464566
• 分子式: C20H18N4O4
• 平均质量: 378.38132
• 单一同位素质量: 378.13280508
• SMILES: N1(c2c(OCC1=O)cccn2)CC(=O)N(Cc1noc(c1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)CN1C(=O)COc2c1nccc2)Cc1noc(c1)c1ccccc1
• InChI: InChI=1S/C20H18N4O4/c1-23(11-15-10-17(28-22-15)14-6-3-2-4-7-14)18(25)12-24-19(26)13-27-16-8-5-9-21-20(16)24/h2-10H,11-13H2,1H3
• InChIKey: PVBOOKOUWPGSBX-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-[(5-phenyl-1,2-oxazol-3-yl)methyl]acetamide
• IUPAC传统名: N-methyl-2-{3-oxo-2H-pyrido[3,2-b][1,4]oxazin-4-yl}-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]acetamide
• 别名: N-methyl-2-(3-oxo-2,3-dihydro-4H-pyrido[3,2-b][1,4]oxazin-4-yl)-N-[(5-phenylisoxazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.194555
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.85131323
• LogD (pH = 7.4): 0.85157156
• Log P: 0.85157484
• 摩尔折射率: 100.3439 cm^3
• 极化性: 39.377766 Å^3
• 极化表面积: 88.77 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: 6
• 质子供体: 0
• Log P: 0.55
• LOG S: -2.43
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 5