methyl 2-{13-hydroxy-1,8,10-triazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8,12-pentaen-11-yl}acetate

• ChemBase编号: 60833
• 分子式: C13H13N3O3
• 平均质量: 259.26062
• 单一同位素质量: 259.09569129
• SMILES: n12c(nc3c2cccc3)NC(C=C1O)CC(=O)OC
• Canonical SMILES: COC(=O)CC1C=C(O)n2c(N1)nc1c2cccc1
• InChI: InChI=1S/C13H13N3O3/c1-19-12(18)7-8-6-11(17)16-10-5-3-2-4-9(10)15-13(16)14-8/h2-6,8,17H,7H2,1H3,(H,14,15)
• InChIKey: UTVAIJQVNSREMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{13-hydroxy-1,8,10-triazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8,12-pentaen-11-yl}acetate
• IUPAC传统名: methyl 2-{13-hydroxy-1,8,10-triazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8,12-pentaen-11-yl}acetate
• 别名: Methyl (4-hydroxy-1,2-dihydropyrimido-[1,2-a]benzimidazol-2-yl)acetate

登记号

• MDL号: MFCD19103537
• PubChem SID: 162026574
• PubChem CID: 56760838

理论计算性质

• Acid pKa: 9.857162
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.348273
• LogD (pH = 7.4): 1.9472041
• Log P: 1.9680623
• 摩尔折射率: 78.9132 cm^3
• 极化性: 27.315523 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false