11-(2,5-dimethylphenyl)-10-sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

• ChemBase编号: 230300
• 分子式: C17H16N2OS2
• 平均质量: 328.45174
• 单一同位素质量: 328.07040514
• SMILES: n1(c(nc2c(c1=O)c1c(s2)CCC1)S)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)n1c(S)nc2c(c1=O)c1CCCc1s2)C
• InChI: InChI=1S/C17H16N2OS2/c1-9-6-7-10(2)12(8-9)19-16(20)14-11-4-3-5-13(11)22-15(14)18-17(19)21/h6-8H,3-5H2,1-2H3,(H,18,21)
• InChIKey: ACYCAOWUYIHABT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-(2,5-dimethylphenyl)-10-sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),9-trien-12-one
• IUPAC传统名: 11-(2,5-dimethylphenyl)-10-sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),9-trien-12-one
• 别名: 5-(2,5-Dimethyl-phenyl)-6-mercapto-1,2,3,5-tetrahydro-8-thia-5,7-diaza-cyclopenta[a]inden-4-one

登记号

• MDL号: MFCD03476318
• PubChem SID: 164286210
• PubChem CID: 2346384

理论计算性质

• Acid pKa: 6.028082
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.6529717
• LogD (pH = 7.4): 4.796286
• Log P: 5.755392
• 摩尔折射率: 94.4999 cm^3
• 极化性: 34.68805 Å^3
• 极化表面积: 32.67 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 4.553

产品相关信息

• 纯度: 95%