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

• ChemBase编号: 861022
• 分子式: C16H17NO2S
• 平均质量: 287.37668
• 单一同位素质量: 287.09799979
• SMILES: c12sc3c(c1CCNC2=O)cc(CC1OCCC1)cc3
• Canonical SMILES: O=C1NCCc2c1sc1c2cc(cc1)CC1CCCO1
• InChI: InChI=1S/C16H17NO2S/c18-16-15-12(5-6-17-16)13-9-10(3-4-14(13)20-15)8-11-2-1-7-19-11/h3-4,9,11H,1-2,5-8H2,(H,17,18)
• InChIKey: OKZFHNORMISERE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.218928
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7259173
• LogD (pH = 7.4): 2.7259173
• Log P: 2.7259173
• 摩尔折射率: 80.0002 cm^3
• 极化性: 31.384249 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.02
• LOG S: -3.88
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 2