4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 493617
• 分子式: C14H16N4O3S
• 平均质量: 320.36684
• 单一同位素质量: 320.09431139
• SMILES: c12c(ncn(c1=O)CCN1C(=O)OCC1)sc1c2CCNC1
• Canonical SMILES: O=C1OCCN1CCn1cnc2c(c1=O)c1CCNCc1s2
• InChI: InChI=1S/C14H16N4O3S/c19-13-11-9-1-2-15-7-10(9)22-12(11)16-8-18(13)4-3-17-5-6-21-14(17)20/h8,15H,1-7H2
• InChIKey: LRIXPFSNITZUKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2937248
• LogD (pH = 7.4): -0.5672461
• Log P: 0.31883758
• 摩尔折射率: 82.3484 cm^3
• 极化性: 30.41592 Å^3
• 极化表面积: 74.24 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: 5
• 质子供体: 1
• Log P: -0.33
• LOG S: -2.57
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 3