2-{11,12-dimethyl-6-oxo-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl}acetamide

• ChemBase编号: 221930
• 分子式: C13H12N4O3
• 平均质量: 272.25938
• 单一同位素质量: 272.09094026
• SMILES: c12c(c3c(o2)nc(c(c3)C)C)ncn(c1=O)CC(=O)N
• Canonical SMILES: NC(=O)Cn1cnc2c(c1=O)oc1c2cc(c(n1)C)C
• InChI: InChI=1S/C13H12N4O3/c1-6-3-8-10-11(20-12(8)16-7(6)2)13(19)17(5-15-10)4-9(14)18/h3,5H,4H2,1-2H3,(H2,14,18)
• InChIKey: WEKQCCFGSLGJME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{11,12-dimethyl-6-oxo-8-oxa-3,5,10-triazatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),3,9,11-pentaen-5-yl}acetamide
• IUPAC传统名: 2-{11,12-dimethyl-6-oxo-8-oxa-3,5,10-triazatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),3,9,11-pentaen-5-yl}acetamide

登记号

• PubChem SID: 164277840
• PubChem CID: 39377454

理论计算性质

• Acid pKa: 14.844879
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.506838
• LogD (pH = 7.4): -0.50683576
• Log P: -0.50683576
• 摩尔折射率: 71.8499 cm^3
• 极化性: 26.313377 Å^3
• 极化表面积: 101.79 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