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

• ChemBase编号: 189051
• 分子式: C21H18N2O5
• 平均质量: 378.37802
• 单一同位素质量: 378.12157169
• SMILES: c1(c(=O)n2c3c(c1O)cccc3CCC2)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1c(O)c2cccc3c2n(c1=O)CCC3)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H18N2O5/c24-19-14-5-1-3-13-4-2-8-23(18(13)14)21(26)17(19)20(25)22-10-12-6-7-15-16(9-12)28-11-27-15/h1,3,5-7,9,24H,2,4,8,10-11H2,(H,22,25)
• InChIKey: UMPPCJREJPNVPD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164244961
• PubChem CID: 54683761

理论计算性质

• Acid pKa: 5.951964
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4126571
• LogD (pH = 7.4): 0.09823059
• Log P: 1.5438018
• 摩尔折射率: 101.3707 cm^3
• 极化性: 38.534187 Å^3
• 极化表面积: 88.1 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