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

• ChemBase编号: 192762
• 分子式: C19H15BrN2O3
• 平均质量: 399.238
• 单一同位素质量: 398.02660435
• SMILES: c1(c(=O)n2c3c(c1O)cccc3CC2)C(=O)Nc1c(cc(cc1)C)Br
• Canonical SMILES: Cc1ccc(c(c1)Br)NC(=O)c1c(O)c2cccc3c2n(c1=O)CC3
• InChI: InChI=1S/C19H15BrN2O3/c1-10-5-6-14(13(20)9-10)21-18(24)15-17(23)12-4-2-3-11-7-8-22(16(11)12)19(15)25/h2-6,9,23H,7-8H2,1H3,(H,21,24)
• InChIKey: MWYIDQFADMDHQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-bromo-4-methylphenyl)-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-(2-bromo-4-methylphenyl)-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: 164248672
• PubChem CID: 54676418

理论计算性质

• Acid pKa: 5.5508366
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7754853
• LogD (pH = 7.4): 1.239219
• Log P: 3.051269
• 摩尔折射率: 100.6126 cm^3
• 极化性: 36.906475 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 2
• 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