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

• ChemBase编号: 659739
• 分子式: C14H15NO2S
• 平均质量: 261.3394
• 单一同位素质量: 261.08234973
• SMILES: c12sc3c(c1CCNC2=O)cc(cc3)CCOC
• Canonical SMILES: COCCc1ccc2c(c1)c1CCNC(=O)c1s2
• InChI: InChI=1S/C14H15NO2S/c1-17-7-5-9-2-3-12-11(8-9)10-4-6-15-14(16)13(10)18-12/h2-3,8H,4-7H2,1H3,(H,15,16)
• InChIKey: RKAOJGGLDHEBEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.2206745
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2603528
• LogD (pH = 7.4): 2.2603528
• Log P: 2.2603528
• 摩尔折射率: 72.789 cm^3
• 极化性: 28.429726 Å^3
• 极化表面积: 38.33 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: 1
• Log P: 2.8
• LOG S: -3.5
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 3