4-methyl-1-[(4-methylphenyl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione

• ChemBase编号: 226055
• 分子式: C18H18N2O2
• 平均质量: 294.34772
• 单一同位素质量: 294.13682783
• SMILES: N1(C(=O)CN(C(=O)c2c1cccc2)C)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CN1C(=O)CN(C(=O)c2c1cccc2)C
• InChI: InChI=1S/C18H18N2O2/c1-13-7-9-14(10-8-13)11-20-16-6-4-3-5-15(16)18(22)19(2)12-17(20)21/h3-10H,11-12H2,1-2H3
• InChIKey: RVGGQPXRIAXKDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-1-[(4-methylphenyl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
• IUPAC传统名: 4-methyl-1-[(4-methylphenyl)methyl]-3H-1,4-benzodiazepine-2,5-dione

登记号

• PubChem SID: 164281965
• PubChem CID: 25239709

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3122382
• LogD (pH = 7.4): 2.3122382
• Log P: 2.3122382
• 摩尔折射率: 86.0034 cm^3
• 极化性: 32.347282 Å^3
• 极化表面积: 40.62 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