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

• ChemBase编号: 190683
• 分子式: C20H17N3O4
• 平均质量: 363.36668
• 单一同位素质量: 363.12190604
• SMILES: c1(c(=O)n2c3c(c1O)cccc3CC2)C(=O)Nc1c(C(=O)NC)cccc1
• Canonical SMILES: CNC(=O)c1ccccc1NC(=O)c1c(O)c2cccc3c2n(c1=O)CC3
• InChI: InChI=1S/C20H17N3O4/c1-21-18(25)12-6-2-3-8-14(12)22-19(26)15-17(24)13-7-4-5-11-9-10-23(16(11)13)20(15)27/h2-8,24H,9-10H2,1H3,(H,21,25)(H,22,26)
• InChIKey: VMJZBJHRVJJYTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-hydroxy-N-[2-(methylcarbamoyl)phenyl]-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-[2-(methylcarbamoyl)phenyl]-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: 164246593
• PubChem CID: 54682360

理论计算性质

• Acid pKa: 5.7805967
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3107382
• LogD (pH = 7.4): -0.11032989
• Log P: 1.4934114
• 摩尔折射率: 101.9237 cm^3
• 极化性: 37.049347 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