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

• ChemBase编号: 191182
• 分子式: C17H18N2O4
• 平均质量: 314.33582
• 单一同位素质量: 314.12665707
• SMILES: c1(c(=O)n2c3c(c1O)cccc3CC2)C(=O)NCC1OCCC1
• Canonical SMILES: O=C(c1c(O)c2cccc3c2n(c1=O)CC3)NCC1CCCO1
• InChI: InChI=1S/C17H18N2O4/c20-15-12-5-1-3-10-6-7-19(14(10)12)17(22)13(15)16(21)18-9-11-4-2-8-23-11/h1,3,5,11,20H,2,4,6-9H2,(H,18,21)
• InChIKey: YYQCPOWZMNFGSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-hydroxy-11-oxo-N-(oxolan-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-(oxolan-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: 164247092
• PubChem CID: 54682379

理论计算性质

• Acid pKa: 6.2546353
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.0998358
• LogD (pH = 7.4): -0.9963738
• Log P: 0.17011559
• 摩尔折射率: 84.6449 cm^3
• 极化性: 31.972918 Å^3
• 极化表面积: 78.87 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