4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxylic acid

• ChemBase编号: 233487
• 分子式: C13H14N2O3S
• 平均质量: 278.32686
• 单一同位素质量: 278.07251332
• SMILES: c12c(nc3n(c1=O)CCCCC3)sc(c2C)C(=O)O
• Canonical SMILES: OC(=O)c1sc2c(c1C)c(=O)n1c(n2)CCCCC1
• InChI: InChI=1S/C13H14N2O3S/c1-7-9-11(19-10(7)13(17)18)14-8-5-3-2-4-6-15(8)12(9)16/h2-6H2,1H3,(H,17,18)
• InChIKey: FZIUJIIOLSRWHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.0^3,^7]tetradeca-3(7),4,8-triene-5-carboxylic acid
• IUPAC传统名: 4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.0^3,^7]tetradeca-3(7),4,8-triene-5-carboxylic acid
• 别名: 3-methyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepine-2-carboxylic acid

登记号

• MDL号: MFCD04621492
• PubChem SID: 164289397
• PubChem CID: 2393539

理论计算性质

• Acid pKa: 3.180986
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.038828753
• LogD (pH = 7.4): -1.0907031
• Log P: 2.090597
• 摩尔折射率: 72.7311 cm^3
• 极化性: 26.366741 Å^3
• 极化表面积: 69.97 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 253 - 255°C
• 疏水性(logP): 2.157

产品相关信息

• 纯度: 95%