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

• ChemBase编号: 834998
• 分子式: C19H17N5O4
• 平均质量: 379.36938
• 单一同位素质量: 379.12805405
• SMILES: N1(c2c(OCC1=O)cccn2)CC(=O)N(Cc1oc(nn1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)CN1C(=O)COc2c1nccc2)Cc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C19H17N5O4/c1-23(10-15-21-22-19(28-15)13-6-3-2-4-7-13)16(25)11-24-17(26)12-27-14-8-5-9-20-18(14)24/h2-9H,10-12H2,1H3
• InChIKey: GEGLDKCSUZHPMA-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-1,3,4-oxadiazol-2-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-1,3,4-oxadiazol-2-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-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: -0.3
• LOG S: -3.02
• 极化表面积: 101.66 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 7

JChem

• LogD (pH = 5.5): -0.08255361
• LogD (pH = 7.4): -0.082295805
• Log P: -0.08229252
• 摩尔折射率: 109.7646 cm^3
• 极化性: 37.874718 Å^3
• 极化表面积: 101.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 16.173483
• 质子受体: 6
• 质子供体: 0