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

• ChemBase编号: 791784
• 分子式: C14H14N4O3
• 平均质量: 286.28596
• 单一同位素质量: 286.10659033
• SMILES: N1(C(=O)c2c(N(C(=O)C1)C)cccc2)Cc1nc(no1)C
• Canonical SMILES: O=C1CN(Cc2onc(n2)C)C(=O)c2c(N1C)cccc2
• InChI: InChI=1S/C14H14N4O3/c1-9-15-12(21-16-9)7-18-8-13(19)17(2)11-6-4-3-5-10(11)14(18)20/h3-6H,7-8H2,1-2H3
• InChIKey: HQKKVWYLUDVGKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
• IUPAC传统名: 1-methyl-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3H-1,4-benzodiazepine-2,5-dione
• 别名: 1-methyl-4-[(3-methyl-1,2,4-oxadiazol-5-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): 0.33347273
• LogD (pH = 7.4): 0.33347276
• Log P: 0.33347276
• 摩尔折射率: 75.5297 cm^3
• 极化性: 27.55577 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.71
• LOG S: -1.99
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 2