3-pentyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione

• ChemBase编号: 120272
• 分子式: C14H18N2O2
• 平均质量: 246.30492
• 单一同位素质量: 246.13682783
• SMILES: C1(=O)NC(C(=O)Nc2c1cccc2)CCCCC
• Canonical SMILES: CCCCCC1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C14H18N2O2/c1-2-3-4-9-12-14(18)15-11-8-6-5-7-10(11)13(17)16-12/h5-8,12H,2-4,9H2,1H3,(H,15,18)(H,16,17)
• InChIKey: POKHSIRCEXSJBL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162214625
• PubChem CID: 71308005

理论计算性质

• Acid pKa: 12.032581
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.061594
• LogD (pH = 7.4): 3.0615845
• Log P: 3.0615942
• 摩尔折射率: 71.1579 cm^3
• 极化性: 26.521994 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 4
• 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