N-{2-ethyl-3-oxo-2-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl}furan-2-carboxamide

• ChemBase编号: 180989
• 分子式: C18H14N2O3
• 平均质量: 306.31536
• 单一同位素质量: 306.10044232
• SMILES: n1(c(=O)c2c3c1ccc(NC(=O)c1occc1)c3ccc2)CC
• Canonical SMILES: CCn1c2ccc(c3c2c(c1=O)ccc3)NC(=O)c1ccco1
• InChI: InChI=1S/C18H14N2O3/c1-2-20-14-9-8-13(19-17(21)15-7-4-10-23-15)11-5-3-6-12(16(11)14)18(20)22/h3-10H,2H2,1H3,(H,19,21)
• InChIKey: LLNMCBMQHAWDIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-ethyl-3-oxo-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaen-9-yl}furan-2-carboxamide
• IUPAC传统名: N-{2-ethyl-3-oxo-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaen-9-yl}furan-2-carboxamide

登记号

• PubChem SID: 164236899
• PubChem CID: 681582

理论计算性质

• Acid pKa: 9.652353
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.454338
• LogD (pH = 7.4): 2.4520657
• Log P: 2.454367
• 摩尔折射率: 87.7726 cm^3
• 极化性: 33.28207 Å^3
• 极化表面积: 62.55 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: Rare Derivatives of Natural Compounds