11,13-dimethyl-5-propyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

• ChemBase编号: 222549
• 分子式: C14H15N3O2
• 平均质量: 257.2878
• 单一同位素质量: 257.11642674
• SMILES: c12c(c3c(o1)nc(cc3C)C)ncn(c2=O)CCC
• Canonical SMILES: CCCn1cnc2c(c1=O)oc1c2c(C)cc(n1)C
• InChI: InChI=1S/C14H15N3O2/c1-4-5-17-7-15-11-10-8(2)6-9(3)16-13(10)19-12(11)14(17)18/h6-7H,4-5H2,1-3H3
• InChIKey: XGSILCVFEYYSIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11,13-dimethyl-5-propyl-8-oxa-3,5,10-triazatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),3,9,11-pentaen-6-one
• IUPAC传统名: 11,13-dimethyl-5-propyl-8-oxa-3,5,10-triazatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),3,9,11-pentaen-6-one

登记号

• PubChem SID: 164278459
• PubChem CID: 39378212

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7014414
• LogD (pH = 7.4): 1.7014538
• Log P: 1.7014539
• 摩尔折射率: 73.2157 cm^3
• 极化性: 26.877216 Å^3
• 极化表面积: 58.7 Å^2
• 可自由旋转的化学键: 2
• 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