11-methyl-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: 747887
• 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)sc1c2CCC(C1)C
• Canonical SMILES: CC1CCc2c(C1)sc1c2c(=O)n(cn1)C1CCOC1=O
• InChI: InChI=1S/C15H16N2O3S/c1-8-2-3-9-11(6-8)21-13-12(9)14(18)17(7-16-13)10-4-5-20-15(10)19/h7-8,10H,2-6H2,1H3
• InChIKey: HVEAXTKMESLRCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-methyl-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: 11-methyl-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: 7-methyl-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): 2.4907913
• LogD (pH = 7.4): 2.4908364
• Log P: 2.4908369
• 摩尔折射率: 79.5261 cm^3
• 极化性: 29.475832 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: 1.81
• LOG S: -2.96
• 极化表面积: 61.19 Å^2
• 可自由旋转的化学键: 1