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

• ChemBase编号: 190980
• 分子式: C19H16N2O4
• 平均质量: 336.34134
• 单一同位素质量: 336.111007
• SMILES: c1(c(=O)n2c3c(c1O)cccc3CC2)C(=O)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)c1c(O)c2cccc3c2n(c1=O)CC3
• InChI: InChI=1S/C19H16N2O4/c1-25-13-6-3-5-12(10-13)20-18(23)15-17(22)14-7-2-4-11-8-9-21(16(11)14)19(15)24/h2-7,10,22H,8-9H2,1H3,(H,20,23)
• InChIKey: MRNSHCLETLFAIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-hydroxy-N-(3-methoxyphenyl)-11-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraene-10-carboxamide
• IUPAC传统名: 9-hydroxy-N-(3-methoxyphenyl)-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: 164246890
• PubChem CID: 54676964

理论计算性质

• Acid pKa: 5.7971983
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4343755
• LogD (pH = 7.4): 0.022949427
• Log P: 1.6114237
• 摩尔折射率: 94.4118 cm^3
• 极化性: 34.876255 Å^3
• 极化表面积: 78.87 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