4-hydroxy-2-oxo-N-(oxolan-2-ylmethyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide

• ChemBase编号: 189095
• 分子式: C18H20N2O4
• 平均质量: 328.3624
• 单一同位素质量: 328.14230713
• SMILES: c1(c(=O)n2c3c(c1O)cccc3CCC2)C(=O)NCC1OCCC1
• Canonical SMILES: O=C(c1c(O)c2cccc3c2n(c1=O)CCC3)NCC1CCCO1
• InChI: InChI=1S/C18H20N2O4/c21-16-13-7-1-4-11-5-2-8-20(15(11)13)18(23)14(16)17(22)19-10-12-6-3-9-24-12/h1,4,7,12,21H,2-3,5-6,8-10H2,(H,19,22)
• InChIKey: XIHPNFJANOLIRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-oxo-N-(oxolan-2-ylmethyl)-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraene-3-carboxamide
• IUPAC传统名: 4-hydroxy-2-oxo-N-(oxolan-2-ylmethyl)-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraene-3-carboxamide

登记号

• PubChem SID: 164245005
• PubChem CID: 54683756

理论计算性质

• Acid pKa: 6.308084
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5519823
• LogD (pH = 7.4): -0.5031585
• Log P: 0.6146842
• 摩尔折射率: 89.2459 cm^3
• 极化性: 33.806908 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