N-(furan-2-ylmethyl)-9-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide

• ChemBase编号: 191093
• 分子式: C17H14N2O4
• 平均质量: 310.30406
• 单一同位素质量: 310.09535694
• SMILES: c1(c(=O)n2c3c(c1O)cccc3CC2)C(=O)NCc1occc1
• Canonical SMILES: O=C(c1c(O)c2cccc3c2n(c1=O)CC3)NCc1ccco1
• InChI: InChI=1S/C17H14N2O4/c20-15-12-5-1-3-10-6-7-19(14(10)12)17(22)13(15)16(21)18-9-11-4-2-8-23-11/h1-5,8,20H,6-7,9H2,(H,18,21)
• InChIKey: VFVOXUUTAYZVJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-9-hydroxy-11-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraene-10-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-9-hydroxy-11-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraene-10-carboxamide

登记号

• PubChem SID: 164247003
• PubChem CID: 54676973

理论计算性质

• Acid pKa: 5.870944
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.38250056
• LogD (pH = 7.4): -0.9842564
• Log P: 0.5362463
• 摩尔折射率: 83.3937 cm^3
• 极化性: 31.101343 Å^3
• 极化表面积: 82.78 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