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

• ChemBase编号: 120258
• 分子式: C16H14N2O2
• 平均质量: 266.29456
• 单一同位素质量: 266.1055277
• SMILES: N1C(=O)c2c(NC(=O)[C@@]1(c1ccccc1)C)cccc2
• Canonical SMILES: O=C1N[C@@](C)(c2ccccc2)C(=O)Nc2c1cccc2
• InChI: InChI=1S/C16H14N2O2/c1-16(11-7-3-2-4-8-11)15(20)17-13-10-6-5-9-12(13)14(19)18-16/h2-10H,1H3,(H,17,20)(H,18,19)/t16-/m0/s1
• InChIKey: VZZRJLJJJAXHLG-INIZCTEOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162214611
• PubChem CID: 71307995

理论计算性质

• Acid pKa: 11.800491
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.0057967
• LogD (pH = 7.4): 3.0057805
• Log P: 3.005797
• 摩尔折射率: 77.4082 cm^3
• 极化性: 28.740519 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