3-benzyl-1-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione

• ChemBase编号: 221803
• 分子式: C17H16N2O2
• 平均质量: 280.32114
• 单一同位素质量: 280.12117776
• SMILES: N1(C(=O)C(NC(=O)c2c1cccc2)Cc1ccccc1)C
• Canonical SMILES: O=C1C(Cc2ccccc2)NC(=O)c2c(N1C)cccc2
• InChI: InChI=1S/C17H16N2O2/c1-19-15-10-6-5-9-13(15)16(20)18-14(17(19)21)11-12-7-3-2-4-8-12/h2-10,14H,11H2,1H3,(H,18,20)
• InChIKey: TZRNZYMBFMGUKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-1-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
• IUPAC传统名: 3-benzyl-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione

登记号

• PubChem SID: 164277713
• PubChem CID: 5324235

理论计算性质

• Acid pKa: 14.458217
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0757582
• LogD (pH = 7.4): 2.0757582
• Log P: 2.0757582
• 摩尔折射率: 80.5658 cm^3
• 极化性: 30.585436 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 2
• 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