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

• ChemBase编号: 641530
• 分子式: C16H17N3O3
• 平均质量: 299.32448
• 单一同位素质量: 299.12699142
• SMILES: N1(C(=O)c2c(N(C(=O)C1)C)cccc2)Cc1c(onc1C)C
• Canonical SMILES: CN1C(=O)CN(C(=O)c2c1cccc2)Cc1c(C)noc1C
• InChI: InChI=1S/C16H17N3O3/c1-10-13(11(2)22-17-10)8-19-9-15(20)18(3)14-7-5-4-6-12(14)16(19)21/h4-7H,8-9H2,1-3H3
• InChIKey: UCOVNVDKWHFFDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
• IUPAC传统名: 4-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-methyl-3H-1,4-benzodiazepine-2,5-dione
• 别名: 4-[(3,5-dimethylisoxazol-4-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.49425116
• LogD (pH = 7.4): 0.49429318
• Log P: 0.49429372
• 摩尔折射率: 82.1454 cm^3
• 极化性: 30.140448 Å^3
• 极化表面积: 66.65 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: 4
• 质子供体: 0
• Log P: -0.05
• LOG S: -2.65
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 2