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

• ChemBase编号: 351226
• 分子式: C16H19N5O4
• 平均质量: 345.35316
• 单一同位素质量: 345.14370411
• SMILES: N1(c2c(OCC1=O)cccn2)CC(=O)N(Cc1nnc(o1)CC)CC
• Canonical SMILES: CCN(C(=O)CN1C(=O)COc2c1nccc2)Cc1nnc(o1)CC
• InChI: InChI=1S/C16H19N5O4/c1-3-12-18-19-13(25-12)8-20(4-2)14(22)9-21-15(23)10-24-11-6-5-7-17-16(11)21/h5-7H,3-4,8-10H2,1-2H3
• InChIKey: FCWWARFTAMPBTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-{3-oxo-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-4-yl}acetamide
• IUPAC传统名: N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-{3-oxo-2H-pyrido[3,2-b][1,4]oxazin-4-yl}acetamide
• 别名: N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-(3-oxo-2,3-dihydro-4H-pyrido[3,2-b][1,4]oxazin-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.14259
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.92691535
• LogD (pH = 7.4): -0.9266575
• Log P: -0.9266542
• 摩尔折射率: 88.4792 cm^3
• 极化性: 33.123394 Å^3
• 极化表面积: 101.66 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: 7
• 质子供体: 0
• Log P: -0.03
• LOG S: -3.0
• 极化表面积: 101.66 Å^2
• 可自由旋转的化学键: 6