10,13-dioxa-4,5,6-triazatricyclo[7.4.0.03,7]trideca-1(9),2,4,7-tetraene

• ChemBase编号: 308805
• 分子式: C8H7N3O2
• 平均质量: 177.16008
• 单一同位素质量: 177.05382648
• SMILES: n1nc2c([nH]1)cc1c(c2)OCCO1
• Canonical SMILES: C1COc2c(O1)cc1c(c2)nn[nH]1
• InChI: InChI=1S/C8H7N3O2/c1-2-13-8-4-6-5(9-11-10-6)3-7(8)12-1/h3-4H,1-2H2,(H,9,10,11)
• InChIKey: NAMMFDOALFUXLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10,13-dioxa-4,5,6-triazatricyclo[7.4.0.0^3,^7]trideca-1(9),2,4,7-tetraene
• IUPAC传统名: 10,13-dioxa-4,5,6-triazatricyclo[7.4.0.0^3,^7]trideca-1(9),2,4,7-tetraene
• 别名: 6,7-dihydro-1H-[1,4]dioxino[2,3-f][1,2,3]benzotriazole

登记号

• CAS号: 1185320-30-2
• MDL号: MFCD12827491

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8142081
• LogD (pH = 7.4): 0.8006945
• Log P: 0.8144147
• 摩尔折射率: 45.0155 cm^3
• 极化性: 18.080389 Å^3
• 极化表面积: 60.03 Å^2