8-butyl-12,12-dimethyl-11-oxa-4,5,7-triazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-3-amine

• ChemBase编号: 191845
• 分子式: C15H22N4O
• 平均质量: 274.36138
• 单一同位素质量: 274.17936134
• SMILES: c12c(nc(c3c1CC(OC3)(C)C)CCCC)[nH]nc2N
• Canonical SMILES: CCCCc1nc2[nH]nc(c2c2c1COC(C2)(C)C)N
• InChI: InChI=1S/C15H22N4O/c1-4-5-6-11-10-8-20-15(2,3)7-9(10)12-13(16)18-19-14(12)17-11/h4-8H2,1-3H3,(H3,16,17,18,19)
• InChIKey: ZQPSZVXNQIVTJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-butyl-12,12-dimethyl-11-oxa-4,5,7-triazatricyclo[7.4.0.0^2,^6]trideca-1,3,6,8-tetraen-3-amine
• IUPAC传统名: 8-butyl-12,12-dimethyl-11-oxa-4,5,7-triazatricyclo[7.4.0.0^2,^6]trideca-1,3,6,8-tetraen-3-amine

登记号

• PubChem SID: 164247755
• PubChem CID: 3758862

理论计算性质

• Acid pKa: 14.376867
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5435622
• LogD (pH = 7.4): 2.5454648
• Log P: 2.545489
• 摩尔折射率: 81.2368 cm^3
• 极化性: 30.584743 Å^3
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 3
• 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