4-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one

• ChemBase编号: 829346
• 分子式: C14H15N3O2S
• 平均质量: 289.3528
• 单一同位素质量: 289.08849774
• SMILES: N1(c2c(OCC1=O)cccn2)Cc1sc(nc1CC)C
• Canonical SMILES: CCc1nc(sc1CN1C(=O)COc2c1nccc2)C
• InChI: InChI=1S/C14H15N3O2S/c1-3-10-12(20-9(2)16-10)7-17-13(18)8-19-11-5-4-6-15-14(11)17/h4-6H,3,7-8H2,1-2H3
• InChIKey: FUUGIHADFOCEFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one
• IUPAC传统名: 4-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2H-pyrido[3,2-b][1,4]oxazin-3-one
• 别名: 4-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.464516
• LogD (pH = 7.4): 1.4661207
• Log P: 1.4661412
• 摩尔折射率: 75.3618 cm^3
• 极化性: 28.879543 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.31
• LOG S: -2.43
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 3