(1R,9S)-11-oxo-N,9-diphenyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide

• ChemBase编号: 192902
• 分子式: C24H20N2O3
• 平均质量: 384.4272
• 单一同位素质量: 384.14739251
• SMILES: [C@]12(NC(=O)C([C@@H](C2)c2c(O1)cccc2)C(=O)Nc1ccccc1)c1ccccc1
• Canonical SMILES: O=C(C1C(=O)N[C@]2(C[C@H]1c1ccccc1O2)c1ccccc1)Nc1ccccc1
• InChI: InChI=1S/C24H20N2O3/c27-22(25-17-11-5-2-6-12-17)21-19-15-24(26-23(21)28,16-9-3-1-4-10-16)29-20-14-8-7-13-18(19)20/h1-14,19,21H,15H2,(H,25,27)(H,26,28)/t19-,21?,24-/m0/s1
• InChIKey: FTBQIMXPMGDEID-YZARGUDJSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9S)-11-oxo-N,9-diphenyl-8-oxa-10-azatricyclo[7.3.1.0^2,^7]trideca-2,4,6-triene-12-carboxamide
• IUPAC传统名: (1R,9S)-11-oxo-N,9-diphenyl-8-oxa-10-azatricyclo[7.3.1.0^2,^7]trideca-2,4,6-triene-12-carboxamide

登记号

• PubChem SID: 164248812
• PubChem CID: 16397945

理论计算性质

• Acid pKa: 10.296562
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.1815176
• LogD (pH = 7.4): 4.1810355
• Log P: 4.181524
• 摩尔折射率: 110.1339 cm^3
• 极化性: 42.179893 Å^3
• 极化表面积: 67.43 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