2-methyl-7-({3-oxo-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-4-yl}methyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

• ChemBase编号: 487936
• 分子式: C15H12N4O3S
• 平均质量: 328.34578
• 单一同位素质量: 328.06301126
• SMILES: n12c(nc(cc1=O)CN1c3c(OCC1=O)cccn3)sc(c2)C
• Canonical SMILES: O=C1COc2c(N1Cc1cc(=O)n3c(n1)sc(c3)C)nccc2
• InChI: InChI=1S/C15H12N4O3S/c1-9-6-19-12(20)5-10(17-15(19)23-9)7-18-13(21)8-22-11-3-2-4-16-14(11)18/h2-6H,7-8H2,1H3
• InChIKey: YKDRVVNFYFTVGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-7-({3-oxo-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-4-yl}methyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• IUPAC传统名: 2-methyl-7-({3-oxo-2H-pyrido[3,2-b][1,4]oxazin-4-yl}methyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• 别名: 4-[(2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8351473
• LogD (pH = 7.4): 0.8351958
• Log P: 0.8351964
• 摩尔折射率: 86.7401 cm^3
• 极化性: 32.147114 Å^3
• 极化表面积: 75.1 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.63
• LOG S: -2.37
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 2