12,12-dimethyl-11-oxa-2,4,6-triazatricyclo[7.4.0.03,7]trideca-1(9),2,4,7-tetraen-5-ol

• ChemBase编号: 186770
• 分子式: C11H13N3O2
• 平均质量: 219.23982
• 单一同位素质量: 219.10077667
• SMILES: n1c2nc3c(cc2[nH]c1O)COC(C3)(C)C
• Canonical SMILES: Oc1[nH]c2c(n1)nc1c(c2)COC(C1)(C)C
• InChI: InChI=1S/C11H13N3O2/c1-11(2)4-8-6(5-16-11)3-7-9(12-8)14-10(15)13-7/h3H,4-5H2,1-2H3,(H2,12,13,14,15)
• InChIKey: GELWSLJNTSQDIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 12,12-dimethyl-11-oxa-2,4,6-triazatricyclo[7.4.0.0^3,^7]trideca-1(9),2,4,7-tetraen-5-ol
• IUPAC传统名: 12,12-dimethyl-11-oxa-2,4,6-triazatricyclo[7.4.0.0^3,^7]trideca-1(9),2,4,7-tetraen-5-ol

登记号

• PubChem SID: 164242680
• PubChem CID: 5421888

理论计算性质

• Acid pKa: 9.675219
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3901201
• LogD (pH = 7.4): 1.3879224
• Log P: 1.3901612
• 摩尔折射率: 59.1945 cm^3
• 极化性: 22.80205 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds