(3S)-3-phenyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione

• ChemBase编号: 119811
• 分子式: C15H12N2O2
• 平均质量: 252.26798
• 单一同位素质量: 252.08987763
• SMILES: N1C(=O)c2c(NC(=O)[C@@H]1c1ccccc1)cccc2
• Canonical SMILES: O=C1Nc2ccccc2C(=O)N[C@H]1c1ccccc1
• InChI: InChI=1S/C15H12N2O2/c18-14-11-8-4-5-9-12(11)16-15(19)13(17-14)10-6-2-1-3-7-10/h1-9,13H,(H,16,19)(H,17,18)/t13-/m0/s1
• InChIKey: CCYJSRLAYJMCGZ-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-phenyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
• IUPAC传统名: (3S)-3-phenyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
• 别名: (S)-3-phenyl-3,4-dihydro-1H-benzo[e][1,4]diazepine-2,5-dione

登记号

• PubChem SID: 162108134
• PubChem CID: 17571568

理论计算性质

• Acid pKa: 11.8907175
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.5730307
• LogD (pH = 7.4): 2.5730176
• Log P: 2.573031
• 摩尔折射率: 72.6949 cm^3
• 极化性: 26.900335 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 1
• 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