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

• ChemBase编号: 190941
• 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)NCc1ncccc1
• Canonical SMILES: O=C(c1c(O)c2cccc3c2n(c1=O)CC3)NCc1ccccn1
• InChI: InChI=1S/C18H15N3O3/c22-16-13-6-3-4-11-7-9-21(15(11)13)18(24)14(16)17(23)20-10-12-5-1-2-8-19-12/h1-6,8,22H,7,9-10H2,(H,20,23)
• InChIKey: WKNIIUHSPCJVCQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246851
• PubChem CID: 54682375

理论计算性质

• Acid pKa: 6.066836
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.2128321
• LogD (pH = 7.4): -1.0083932
• Log P: 0.24595867
• 摩尔折射率: 88.3237 cm^3
• 极化性: 33.309864 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