12-(2-hydroxybutyl)-8-thia-5-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one

• ChemBase编号: 361558
• 分子式: C15H17NO2S
• 平均质量: 275.36598
• 单一同位素质量: 275.09799979
• SMILES: c12sc3c(c1CCNC2=O)cc(cc3)CC(O)CC
• Canonical SMILES: CCC(Cc1ccc2c(c1)c1CCNC(=O)c1s2)O
• InChI: InChI=1S/C15H17NO2S/c1-2-10(17)7-9-3-4-13-12(8-9)11-5-6-16-15(18)14(11)19-13/h3-4,8,10,17H,2,5-7H2,1H3,(H,16,18)
• InChIKey: OSOPNNAUZRXVAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 12-(2-hydroxybutyl)-8-thia-5-azatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),9,11-tetraen-6-one
• IUPAC传统名: 12-(2-hydroxybutyl)-8-thia-5-azatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),9,11-tetraen-6-one
• 别名: 6-(2-hydroxybutyl)-3,4-dihydro[1]benzothieno[2,3-c]pyridin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 14.170777
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.5563238
• LogD (pH = 7.4): 2.5563238
• Log P: 2.5563238
• 摩尔折射率: 76.9806 cm^3
• 极化性: 30.19848 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.9
• LOG S: -3.69
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3