9-hydroxy-11-oxo-N-(3-phenylpropyl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide

• ChemBase编号: 191191
• 分子式: C21H20N2O3
• 平均质量: 348.3951
• 单一同位素质量: 348.14739251
• SMILES: c1(c(=O)n2c3c(c1O)cccc3CC2)C(=O)NCCCc1ccccc1
• Canonical SMILES: O=C(c1c(O)c2cccc3c2n(c1=O)CC3)NCCCc1ccccc1
• InChI: InChI=1S/C21H20N2O3/c24-19-16-10-4-9-15-11-13-23(18(15)16)21(26)17(19)20(25)22-12-5-8-14-6-2-1-3-7-14/h1-4,6-7,9-10,24H,5,8,11-13H2,(H,22,25)
• InChIKey: XMLCIFCWWZKFIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-hydroxy-11-oxo-N-(3-phenylpropyl)-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraene-10-carboxamide
• IUPAC传统名: 9-hydroxy-11-oxo-N-(3-phenylpropyl)-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraene-10-carboxamide

登记号

• PubChem SID: 164247101
• PubChem CID: 54682380

理论计算性质

• Acid pKa: 6.3148994
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.147436
• LogD (pH = 7.4): 1.0975655
• Log P: 2.2092295
• 摩尔折射率: 100.3588 cm^3
• 极化性: 37.87958 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5
• 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