diphenylmethyl (2R,6R,7R)-7-benzamido-3-methylidene-8-oxo-5-oxa-1-azabicyclo[4.2.0]octane-2-carboxylate

• ChemBase编号: 291205
• 分子式: C28H24N2O5
• 平均质量: 468.50056
• 单一同位素质量: 468.16852188
• SMILES: O=C([C@H]1C(=C)CO[C@@H]2[C@@H](NC(=O)c3ccccc3)C(=O)N12)OC(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)N[C@H]1C(=O)N2[C@@H]1OCC(=C)[C@@H]2C(=O)OC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C28H24N2O5/c1-18-17-34-27-22(29-25(31)21-15-9-4-10-16-21)26(32)30(27)23(18)28(33)35-24(19-11-5-2-6-12-19)20-13-7-3-8-14-20/h2-16,22-24,27H,1,17H2,(H,29,31)/t22-,23+,27+/m0/s1
• InChIKey: BLYNQWCAFUPIDB-QHWMMSMNSA-N

名称和登记号

名称

• IUPAC标准名: diphenylmethyl (2R,6R,7R)-7-benzamido-3-methylidene-8-oxo-5-oxa-1-azabicyclo[4.2.0]octane-2-carboxylate
• IUPAC传统名: diphenylmethyl (2R,6R,7R)-7-benzamido-3-methylidene-8-oxo-5-oxa-1-azabicyclo[4.2.0]octane-2-carboxylate
• 别名: (2R,6R,7R)-Benzhydryl 7-benzamido-3-methylene-8-oxo-5-oxa-1-azabicyclo[4.2.0]octane-2-carboxylate

登记号

• CAS号: 67977-91-7
• PubChem SID: 180676736
• PubChem CID: 13065547

理论计算性质

• Acid pKa: 11.888209
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0422525
• LogD (pH = 7.4): 4.0422387
• Log P: 4.042253
• 摩尔折射率: 127.7432 cm^3
• 极化性: 49.88325 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%