13,13-dimethyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1(10),2,4,8-tetraen-7-one

• ChemBase编号: 208380
• 分子式: C12H13N3O2
• 平均质量: 231.25052
• 单一同位素质量: 231.10077667
• SMILES: c12c(nc3c(c2)COC(C3)(C)C)nc[nH]c1=O
• Canonical SMILES: O=c1[nH]cnc2c1cc1COC(Cc1n2)(C)C
• InChI: InChI=1S/C12H13N3O2/c1-12(2)4-9-7(5-17-12)3-8-10(15-9)13-6-14-11(8)16/h3,6H,4-5H2,1-2H3,(H,13,14,15,16)
• InChIKey: TUHIDLMYAKCNOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13,13-dimethyl-12-oxa-2,4,6-triazatricyclo[8.4.0.0^3,^8]tetradeca-1(10),2,4,8-tetraen-7-one
• IUPAC传统名: 13,13-dimethyl-12-oxa-2,4,6-triazatricyclo[8.4.0.0^3,^8]tetradeca-1(10),2,4,8-tetraen-7-one

登记号

• PubChem SID: 164264290
• PubChem CID: 5400743

理论计算性质

• Acid pKa: 9.738602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7441438
• LogD (pH = 7.4): 0.7424074
• Log P: 0.74416727
• 摩尔折射率: 64.4119 cm^3
• 极化性: 23.21588 Å^3
• 极化表面积: 63.58 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