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

• ChemBase编号: 620901
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: N1(c2c(OCC1=O)cccn2)CC(=O)N(C1CC(OCC1)(C)C)CC
• Canonical SMILES: CCN(C1CCOC(C1)(C)C)C(=O)CN1C(=O)COc2c1nccc2
• InChI: InChI=1S/C18H25N3O4/c1-4-20(13-7-9-25-18(2,3)10-13)15(22)11-21-16(23)12-24-14-6-5-8-19-17(14)21/h5-6,8,13H,4,7,9-12H2,1-3H3
• InChIKey: GJJRITKSSYFENR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-N-ethyl-2-{3-oxo-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-4-yl}acetamide
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-N-ethyl-2-{3-oxo-2H-pyrido[3,2-b][1,4]oxazin-4-yl}acetamide
• 别名: N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-N-ethyl-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: 16.191639
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.1287426
• LogD (pH = 7.4): 0.1290004
• Log P: 0.12900369
• 摩尔折射率: 92.0789 cm^3
• 极化性: 35.738403 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.64
• LOG S: -2.28
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 4