4-hydroxy-N-[2-(methylcarbamoyl)phenyl]-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide

• ChemBase编号: 188723
• 分子式: C21H19N3O4
• 平均质量: 377.39326
• 单一同位素质量: 377.1375561
• SMILES: c1(c(=O)n2c3c(c1O)cccc3CCC2)C(=O)Nc1c(C(=O)NC)cccc1
• Canonical SMILES: CNC(=O)c1ccccc1NC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3
• InChI: InChI=1S/C21H19N3O4/c1-22-19(26)13-8-2-3-10-15(13)23-20(27)16-18(25)14-9-4-6-12-7-5-11-24(17(12)14)21(16)28/h2-4,6,8-10,25H,5,7,11H2,1H3,(H,22,26)(H,23,27)
• InChIKey: IQDZZFZDBVETIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-[2-(methylcarbamoyl)phenyl]-2-oxo-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraene-3-carboxamide
• IUPAC传统名: 4-hydroxy-N-[2-(methylcarbamoyl)phenyl]-2-oxo-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraene-3-carboxamide

登记号

• PubChem SID: 164244633
• PubChem CID: 54686428

理论计算性质

• Acid pKa: 5.832722
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.7724963
• LogD (pH = 7.4): 0.38220522
• Log P: 1.93798
• 摩尔折射率: 106.5247 cm^3
• 极化性: 38.884933 Å^3
• 极化表面积: 98.74 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