3-(oxolan-3-yl)-7-thia-2,4,5-triazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene

• ChemBase编号: 839199
• 分子式: C12H11N3OS
• 平均质量: 245.30024
• 单一同位素质量: 245.06228299
• SMILES: n12c(nnc1C1COCC1)sc1c2cccc1
• Canonical SMILES: C1OCC(C1)c1nnc2n1c1ccccc1s2
• InChI: InChI=1S/C12H11N3OS/c1-2-4-10-9(3-1)15-11(8-5-6-16-7-8)13-14-12(15)17-10/h1-4,8H,5-7H2
• InChIKey: UARRKCWJVMRVIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(oxolan-3-yl)-7-thia-2,4,5-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),3,5,8,10-pentaene
• IUPAC传统名: 3-(oxolan-3-yl)-7-thia-2,4,5-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),3,5,8,10-pentaene
• 别名: 3-(tetrahydro-3-furanyl)[1,2,4]triazolo[3,4-b][1,3]benzothiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2131827
• LogD (pH = 7.4): 1.2131922
• Log P: 1.2131923
• 摩尔折射率: 78.2768 cm^3
• 极化性: 25.861675 Å^3
• 极化表面积: 39.42 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.3
• LOG S: -3.21
• 极化表面积: 39.42 Å^2
• 可自由旋转的化学键: 1