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

• ChemBase编号: 865709
• 分子式: C18H21N5O4
• 平均质量: 371.39044
• 单一同位素质量: 371.15935418
• SMILES: N1(c2c(OCC1=O)cccn2)CC(=O)N(Cc1nc(on1)C1CCC1)CC
• Canonical SMILES: CCN(C(=O)CN1C(=O)COc2c1nccc2)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C18H21N5O4/c1-2-22(9-14-20-18(27-21-14)12-5-3-6-12)15(24)10-23-16(25)11-26-13-7-4-8-19-17(13)23/h4,7-8,12H,2-3,5-6,9-11H2,1H3
• InChIKey: YOZRHBJRMUIFMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-2-{3-oxo-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-4-yl}acetamide
• IUPAC传统名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-2-{3-oxo-2H-pyrido[3,2-b][1,4]oxazin-4-yl}acetamide
• 别名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-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: 16.14744
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.96954715
• LogD (pH = 7.4): 0.96980774
• Log P: 0.9698111
• 摩尔折射率: 95.7267 cm^3
• 极化性: 36.0642 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: 0.37
• LOG S: -2.22
• 极化表面积: 101.66 Å^2
• 可自由旋转的化学键: 6