11,12-dimethyl-5-(3-methylbutyl)-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: 222732
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: c12c(c3c(o1)nc(c(c3)C)C)ncn(c2=O)CCC(C)C
• Canonical SMILES: CC(CCn1cnc2c(c1=O)oc1c2cc(c(n1)C)C)C
• InChI: InChI=1S/C16H19N3O2/c1-9(2)5-6-19-8-17-13-12-7-10(3)11(4)18-15(12)21-14(13)16(19)20/h7-9H,5-6H2,1-4H3
• InChIKey: AYTPXEWACPRFCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11,12-dimethyl-5-(3-methylbutyl)-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-(3-methylbutyl)-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: 164278642
• PubChem CID: 39378448

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4330192
• LogD (pH = 7.4): 2.4330413
• Log P: 2.4330416
• 摩尔折射率: 82.3653 cm^3
• 极化性: 30.552675 Å^3
• 极化表面积: 58.7 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