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

• ChemBase编号: 464609
• 分子式: C19H16N4O3
• 平均质量: 348.35534
• 单一同位素质量: 348.12224039
• SMILES: N1(C(=O)c2c(N(C(=O)C1)C)cccc2)Cc1oc(nn1)c1ccccc1
• Canonical SMILES: O=C1CN(Cc2nnc(o2)c2ccccc2)C(=O)c2c(N1C)cccc2
• InChI: InChI=1S/C19H16N4O3/c1-22-15-10-6-5-9-14(15)19(25)23(12-17(22)24)11-16-20-21-18(26-16)13-7-3-2-4-8-13/h2-10H,11-12H2,1H3
• InChIKey: GCROGFGUMKWSDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
• IUPAC传统名: 1-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3H-1,4-benzodiazepine-2,5-dione
• 别名: 1-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-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): 0.8781932
• LogD (pH = 7.4): 0.87819326
• Log P: 0.87819326
• 摩尔折射率: 106.3164 cm^3
• 极化性: 35.990776 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: 0.08
• LOG S: -3.12
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 3