11,12-dimethyl-5-(2-methylprop-2-en-1-yl)-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: 222298
• 分子式: C15H15N3O2
• 平均质量: 269.2985
• 单一同位素质量: 269.11642674
• SMILES: c12c(c3c(o2)nc(c(c3)C)C)ncn(c1=O)CC(=C)C
• Canonical SMILES: CC(=C)Cn1cnc2c(c1=O)oc1c2cc(c(n1)C)C
• InChI: InChI=1S/C15H15N3O2/c1-8(2)6-18-7-16-12-11-5-9(3)10(4)17-14(11)20-13(12)15(18)19/h5,7H,1,6H2,2-4H3
• InChIKey: IDYSRDKQYHCSOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11,12-dimethyl-5-(2-methylprop-2-en-1-yl)-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: 11,12-dimethyl-5-(2-methylprop-2-en-1-yl)-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: 164278208
• PubChem CID: 39377910

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7967222
• LogD (pH = 7.4): 1.7967345
• Log P: 1.7967347
• 摩尔折射率: 77.3878 cm^3
• 极化性: 28.470346 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