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

• ChemBase编号: 590648
• 分子式: C17H20N4O3S
• 平均质量: 360.4307
• 单一同位素质量: 360.12561152
• SMILES: N1(c2c(OCC1=O)cccn2)CC(=O)N(C(c1nc(sc1C)C)C)C
• Canonical SMILES: O=C(N(C(c1nc(sc1C)C)C)C)CN1C(=O)COc2c1nccc2
• InChI: InChI=1S/C17H20N4O3S/c1-10(16-11(2)25-12(3)19-16)20(4)14(22)8-21-15(23)9-24-13-6-5-7-18-17(13)21/h5-7,10H,8-9H2,1-4H3
• InChIKey: WSIJJZBVCVQAAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-2-{3-oxo-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-4-yl}acetamide
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-2-{3-oxo-2H-pyrido[3,2-b][1,4]oxazin-4-yl}acetamide
• 别名: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N-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: 16.16441
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.91273963
• LogD (pH = 7.4): 0.9162407
• Log P: 0.9162855
• 摩尔折射率: 93.0875 cm^3
• 极化性: 35.64944 Å^3
• 极化表面积: 75.63 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: 0.47
• LOG S: -2.23
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 4