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

• ChemBase编号: 191655
• 分子式: C18H15N3O3
• 平均质量: 321.33
• 单一同位素质量: 321.11134136
• SMILES: c1(c(=O)n2c3c(c1O)cccc3CC2)C(=O)Nc1ncc(cc1)C
• Canonical SMILES: Cc1ccc(nc1)NC(=O)c1c(O)c2cccc3c2n(c1=O)CC3
• InChI: InChI=1S/C18H15N3O3/c1-10-5-6-13(19-9-10)20-17(23)14-16(22)12-4-2-3-11-7-8-21(15(11)12)18(14)24/h2-6,9,22H,7-8H2,1H3,(H,19,20,23)
• InChIKey: VZHXYDWDWWJOPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-hydroxy-N-(5-methylpyridin-2-yl)-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-(5-methylpyridin-2-yl)-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: 164247565
• PubChem CID: 54682387

理论计算性质

• Acid pKa: 5.773286
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4191029
• LogD (pH = 7.4): 0.015047823
• Log P: 1.4812307
• 摩尔折射率: 91.1464 cm^3
• 极化性: 33.228756 Å^3
• 极化表面积: 82.53 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