4-(2-oxooxolan-3-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one

• ChemBase编号: 844471
• 分子式: C15H16N2O3S
• 平均质量: 304.36414
• 单一同位素质量: 304.08816338
• SMILES: c12c(ncn(c1=O)C1C(=O)OCC1)sc1c2CCCCC1
• Canonical SMILES: O=c1n(cnc2c1c1CCCCCc1s2)C1CCOC1=O
• InChI: InChI=1S/C15H16N2O3S/c18-14-12-9-4-2-1-3-5-11(9)21-13(12)16-8-17(14)10-6-7-20-15(10)19/h8,10H,1-7H2
• InChIKey: WQAZCBLGAVAAHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-oxooxolan-3-yl)-8-thia-4,6-diazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-(2-oxooxolan-3-yl)-8-thia-4,6-diazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),2(7),5-trien-3-one
• 别名: 3-(2-oxotetrahydrofuran-3-yl)-3,5,6,7,8,9-hexahydro-4H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6483397
• LogD (pH = 7.4): 2.648386
• Log P: 2.6483865
• 摩尔折射率: 79.5785 cm^3
• 极化性: 29.47584 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: 1.85
• LOG S: -3.0
• 极化表面积: 61.19 Å^2
• 可自由旋转的化学键: 1