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

• ChemBase编号: 190927
• 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)NCc1cnccc1
• Canonical SMILES: O=C(c1c(O)c2cccc3c2n(c1=O)CC3)NCc1cccnc1
• InChI: InChI=1S/C18H15N3O3/c22-16-13-5-1-4-12-6-8-21(15(12)13)18(24)14(16)17(23)20-10-11-3-2-7-19-9-11/h1-5,7,9,22H,6,8,10H2,(H,20,23)
• InChIKey: PGGXOWFFCKJXCG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246837
• PubChem CID: 54676977

理论计算性质

• Acid pKa: 6.0992904
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.07783192
• LogD (pH = 7.4): -1.0818561
• Log P: 0.03189974
• 摩尔折射率: 88.8459 cm^3
• 极化性: 33.309036 Å^3
• 极化表面积: 82.53 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