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

• ChemBase编号: 548151
• 分子式: C20H18N4O3
• 平均质量: 362.38192
• 单一同位素质量: 362.13789046
• SMILES: N1(C(=O)c2c(N(C(=O)C1)C)cccc2)Cc1nc(on1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1onc(n1)CN1CC(=O)N(c2c(C1=O)cccc2)C
• InChI: InChI=1S/C20H18N4O3/c1-13-7-9-14(10-8-13)19-21-17(22-27-19)11-24-12-18(25)23(2)16-6-4-3-5-15(16)20(24)26/h3-10H,11-12H2,1-2H3
• InChIKey: MBEOFRMNZMXQOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6766193
• LogD (pH = 7.4): 2.6766193
• Log P: 2.6766193
• 摩尔折射率: 111.2318 cm^3
• 极化性: 37.750774 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.5
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 3