(3S)-3-[2-(methylsulfanyl)ethyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione

• ChemBase编号: 119813
• 分子式: C12H14N2O2S
• 平均质量: 250.31676
• 单一同位素质量: 250.0775987
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CCSC
• Canonical SMILES: CSCC[C@@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C12H14N2O2S/c1-17-7-6-10-12(16)13-9-5-3-2-4-8(9)11(15)14-10/h2-5,10H,6-7H2,1H3,(H,13,16)(H,14,15)/t10-/m0/s1
• InChIKey: CAUGDXQJTRCWPS-JTQLQIEISA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162108179
• PubChem CID: 17571569

理论计算性质

• Acid pKa: 12.031729
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.856794
• LogD (pH = 7.4): 1.8567846
• Log P: 1.8567942
• 摩尔折射率: 69.9196 cm^3
• 极化性: 25.911488 Å^3
• 极化表面积: 58.2 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