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

• ChemBase编号: 190899
• 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)NCc1ccncc1
• Canonical SMILES: O=C(c1c(O)c2cccc3c2n(c1=O)CC3)NCc1ccncc1
• InChI: InChI=1S/C18H15N3O3/c22-16-13-3-1-2-12-6-9-21(15(12)13)18(24)14(16)17(23)20-10-11-4-7-19-8-5-11/h1-5,7-8,22H,6,9-10H2,(H,20,23)
• InChIKey: HXTBBLMNRUFXQZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246809
• PubChem CID: 54676976

理论计算性质

• Acid pKa: 6.123841
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.041809462
• LogD (pH = 7.4): -1.0760307
• Log P: -0.050926186
• 摩尔折射率: 88.8459 cm^3
• 极化性: 33.308784 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