3-(2-{5,6-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl}ethyl)-1,3-oxazolidin-2-one

• ChemBase编号: 430134
• 分子式: C13H15N3O3S
• 平均质量: 293.3415
• 单一同位素质量: 293.08341236
• SMILES: c12c(ncn(c1=O)CCN1C(=O)OCC1)sc(c2C)C
• Canonical SMILES: Cc1c(C)sc2c1c(=O)n(CCN1CCOC1=O)cn2
• InChI: InChI=1S/C13H15N3O3S/c1-8-9(2)20-11-10(8)12(17)16(7-14-11)4-3-15-5-6-19-13(15)18/h7H,3-6H2,1-2H3
• InChIKey: AFJXINXYFLNUBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{5,6-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl}ethyl)-1,3-oxazolidin-2-one
• IUPAC传统名: 3-(2-{5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl}ethyl)-1,3-oxazolidin-2-one
• 别名: 5,6-dimethyl-3-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Log P: 1.7474431
• 摩尔折射率: 76.1042 cm^3
• 极化性: 27.697664 Å^3
• 极化表面积: 62.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7469858
• LogD (pH = 7.4): 1.7474372

Provided by Chembridge

• Log P: 1.17
• LOG S: -2.34
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0