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

• ChemBase编号: 547596
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: N1(C(=O)c2c(N(C(=O)C1)C)cccc2)Cc1nc(on1)CC(C)C
• Canonical SMILES: CC(Cc1onc(n1)CN1CC(=O)N(c2c(C1=O)cccc2)C)C
• InChI: InChI=1S/C17H20N4O3/c1-11(2)8-15-18-14(19-24-15)9-21-10-16(22)20(3)13-7-5-4-6-12(13)17(21)23/h4-7,11H,8-10H2,1-3H3
• InChIKey: AGWCXKDDXQGUOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{[5-(2-methylpropyl)-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-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-3H-1,4-benzodiazepine-2,5-dione
• 别名: 4-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-1-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): 1.7106127
• LogD (pH = 7.4): 1.7106127
• Log P: 1.7106127
• 摩尔折射率: 89.3062 cm^3
• 极化性: 33.04125 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.7
• LOG S: -2.19
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4