2-{5-methyl-8-oxo-1,13-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,9(16)-tetraen-13-yl}acetamide

• ChemBase编号: 186997
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: c12n3c4c(c(=O)c1CCC2N(CC(=O)N)CC3)cc(cc4)C
• Canonical SMILES: NC(=O)CN1CCn2c3C1CCc3c(=O)c1c2ccc(c1)C
• InChI: InChI=1S/C17H19N3O2/c1-10-2-4-13-12(8-10)17(22)11-3-5-14-16(11)20(13)7-6-19(14)9-15(18)21/h2,4,8,14H,3,5-7,9H2,1H3,(H2,18,21)
• InChIKey: XECDESXLYIHNTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-methyl-8-oxo-1,13-diazatetracyclo[7.6.1.0^2,^7.0^1^2,^1^6]hexadeca-2,4,6,9(16)-tetraen-13-yl}acetamide
• IUPAC传统名: 2-{5-methyl-8-oxo-1,13-diazatetracyclo[7.6.1.0^2,^7.0^1^2,^1^6]hexadeca-2,4,6,9(16)-tetraen-13-yl}acetamide

登记号

• PubChem SID: 164242907
• PubChem CID: 3090942

理论计算性质

• Acid pKa: 15.806792
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8889869
• LogD (pH = 7.4): 1.0858738
• Log P: 1.0890621
• 摩尔折射率: 86.2188 cm^3
• 极化性: 32.004574 Å^3
• 极化表面积: 66.64 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