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

• ChemBase编号: 360873
• 分子式: C15H13N5O3S
• 平均质量: 343.36042
• 单一同位素质量: 343.0739103
• SMILES: n12c(sc(n2)CC)nc(cc1=O)CN1c2c(OCC1=O)cccn2
• Canonical SMILES: CCc1nn2c(s1)nc(cc2=O)CN1C(=O)COc2c1nccc2
• InChI: InChI=1S/C15H13N5O3S/c1-2-11-18-20-12(21)6-9(17-15(20)24-11)7-19-13(22)8-23-10-4-3-5-16-14(10)19/h3-6H,2,7-8H2,1H3
• InChIKey: PRFSDGZXSCLXEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-7-({3-oxo-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-4-yl}methyl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
• IUPAC传统名: 2-ethyl-7-({3-oxo-2H-pyrido[3,2-b][1,4]oxazin-4-yl}methyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
• 别名: 4-[(2-ethyl-5-oxo-5H-[1,3,4]thiadiazolo[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: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1416272
• LogD (pH = 7.4): 1.1416757
• Log P: 1.1416763
• 摩尔折射率: 88.3689 cm^3
• 极化性: 33.15739 Å^3
• 极化表面积: 87.46 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: 6
• 质子供体: 0
• Log P: -0.44
• LOG S: -2.64
• 极化表面积: 89.69 Å^2
• 可自由旋转的化学键: 3