(5R)-3-(4-acetamidophenyl)-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase编号: 218715
• 分子式: C24H23N3O5
• 平均质量: 433.45652
• 单一同位素质量: 433.16377085
• SMILES: [C@@H]12C(=O)N(C[C@@]31O[C@H]([C@@H]2C(=O)Nc1ccc(cc1)OC)C=C3)c1ccc(NC(=O)C)cc1
• Canonical SMILES: COc1ccc(cc1)NC(=O)[C@H]1[C@@H]2C=C[C@]3([C@H]1C(=O)N(C3)c1ccc(cc1)NC(=O)C)O2
• InChI: InChI=1S/C24H23N3O5/c1-14(28)25-15-3-7-17(8-4-15)27-13-24-12-11-19(32-24)20(21(24)23(27)30)22(29)26-16-5-9-18(31-2)10-6-16/h3-12,19-21H,13H2,1-2H3,(H,25,28)(H,26,29)/t19-,20-,21+,24-/m0/s1
• InChIKey: CJOSQSGPEHYFBB-JCUDRXCFSA-N

名称和登记号

名称

• IUPAC标准名: (5R)-3-(4-acetamidophenyl)-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC传统名: 3-(4-acetamidophenyl)-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide

登记号

• PubChem SID: 164274625
• PubChem CID: 71753308

理论计算性质

• Acid pKa: 12.993219
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3278284
• LogD (pH = 7.4): 1.3278273
• Log P: 1.3278284
• 摩尔折射率: 119.3326 cm^3
• 极化性: 44.583817 Å^3
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 5
• 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