4-(2-oxooxolan-3-yl)-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 674279
• 分子式: C14H14N2O3S
• 平均质量: 290.33756
• 单一同位素质量: 290.07251332
• SMILES: c12c(ncn(c1=O)C1C(=O)OCC1)sc1c2CCCC1
• Canonical SMILES: O=C1OCCC1n1cnc2c(c1=O)c1CCCCc1s2
• InChI: InChI=1S/C14H14N2O3S/c17-13-11-8-3-1-2-4-10(8)20-12(11)15-7-16(13)9-5-6-19-14(9)18/h7,9H,1-6H2
• InChIKey: HCOCIDAFJGCWMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-oxooxolan-3-yl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-(2-oxooxolan-3-yl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-(2-oxotetrahydrofuran-3-yl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2037685
• LogD (pH = 7.4): 2.2038171
• Log P: 2.2038178
• 摩尔折射率: 74.9775 cm^3
• 极化性: 27.650948 Å^3
• 极化表面积: 58.97 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: 4
• 质子供体: 0
• Log P: 1.29
• LOG S: -2.42
• 极化表面积: 61.19 Å^2
• 可自由旋转的化学键: 1