N-(2H-1,3-benzodioxol-5-ylmethyl)-9-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide

• ChemBase编号: 190921
• 分子式: C20H16N2O5
• 平均质量: 364.35144
• 单一同位素质量: 364.10592162
• SMILES: c1(c(=O)n2c3c(c1O)cccc3CC2)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1c(O)c2cccc3c2n(c1=O)CC3)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H16N2O5/c23-18-13-3-1-2-12-6-7-22(17(12)13)20(25)16(18)19(24)21-9-11-4-5-14-15(8-11)27-10-26-14/h1-5,8,23H,6-7,9-10H2,(H,21,24)
• InChIKey: DWRMZLRXDXCHSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-9-hydroxy-11-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraene-10-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-9-hydroxy-11-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraene-10-carboxamide

登记号

• PubChem SID: 164246831
• PubChem CID: 54682374

理论计算性质

• Acid pKa: 5.8940573
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9522456
• LogD (pH = 7.4): -0.3999112
• Log P: 1.0992332
• 摩尔折射率: 96.7697 cm^3
• 极化性: 36.69988 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