4-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one

• ChemBase编号: 583843
• 分子式: C17H20N4O2S2
• 平均质量: 376.4963
• 单一同位素质量: 376.1027679
• SMILES: c12c(ncn(c1=O)Cc1nc(no1)CSC)sc1c2CCCCCC1
• Canonical SMILES: CSCc1noc(n1)Cn1cnc2c(c1=O)c1CCCCCCc1s2
• InChI: InChI=1S/C17H20N4O2S2/c1-24-9-13-19-14(23-20-13)8-21-10-18-16-15(17(21)22)11-6-4-2-3-5-7-12(11)25-16/h10H,2-9H2,1H3
• InChIKey: CHVZSCZDAAVICO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-8-thia-4,6-diazatricyclo[7.6.0.0^2,^7]pentadeca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-8-thia-4,6-diazatricyclo[7.6.0.0^2,^7]pentadeca-1(9),2(7),5-trien-3-one
• 别名: 3-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-5,6,7,8,9,10-hexahydrocycloocta[4,5]thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7012372
• LogD (pH = 7.4): 3.7012765
• Log P: 3.701277
• 摩尔折射率: 102.3444 cm^3
• 极化性: 37.187695 Å^3
• 极化表面积: 71.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.36
• 极化表面积: 73.81 Å^2
• 可自由旋转的化学键: 4