11-(1,2-oxazol-3-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

• ChemBase编号: 376786
• 分子式: C13H11N3O2S
• 平均质量: 273.31034
• 单一同位素质量: 273.05719761
• SMILES: c12c(ncn(c1=O)Cc1nocc1)sc1c2CCC1
• Canonical SMILES: O=c1n(cnc2c1c1CCCc1s2)Cc1nocc1
• InChI: InChI=1S/C13H11N3O2S/c17-13-11-9-2-1-3-10(9)19-12(11)14-7-16(13)6-8-4-5-18-15-8/h4-5,7H,1-3,6H2
• InChIKey: ASZDQINDIFRCEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-(1,2-oxazol-3-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),9-trien-12-one
• IUPAC传统名: 11-(1,2-oxazol-3-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),9-trien-12-one
• 别名: 3-(isoxazol-3-ylmethyl)-3,5,6,7-tetrahydro-4H-cyclopenta[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): 2.2053635
• LogD (pH = 7.4): 2.2054698
• Log P: 2.205471
• 摩尔折射率: 72.4135 cm^3
• 极化性: 25.815 Å^3
• 极化表面积: 58.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.07
• LOG S: -2.11
• 极化表面积: 60.92 Å^2
• 可自由旋转的化学键: 2