6-chloro-8-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-4-oxo-4H-chromene-3-carbaldehyde

• ChemBase编号: 232716
• 分子式: C14H10ClN3O3S
• 平均质量: 335.7655
• 单一同位素质量: 335.01313988
• SMILES: c12c(=O)c(coc1c(CSc1n(cnn1)C)cc(c2)Cl)C=O
• Canonical SMILES: O=Cc1coc2c(c1=O)cc(cc2CSc1nncn1C)Cl
• InChI: InChI=1S/C14H10ClN3O3S/c1-18-7-16-17-14(18)22-6-8-2-10(15)3-11-12(20)9(4-19)5-21-13(8)11/h2-5,7H,6H2,1H3
• InChIKey: PUCIWBGMYCZVJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-8-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-4-oxo-4H-chromene-3-carbaldehyde
• IUPAC传统名: 6-chloro-8-{[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]methyl}-4-oxochromene-3-carbaldehyde
• 别名: 6-chloro-8-{[(4-methyl-4H-1,2,4-triazol-3-yl)thio]methyl}-4-oxo-4H-chromene-3-carbaldehyde

登记号

• MDL号: MFCD04624260
• PubChem SID: 164288626
• PubChem CID: 2400476

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7799388
• LogD (pH = 7.4): 1.7800671
• Log P: 1.7800688
• 摩尔折射率: 86.2035 cm^3
• 极化性: 31.691736 Å^3
• 极化表面积: 74.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.725

产品相关信息

• 纯度: 95%