4-methyl-1-(2-oxo-2-phenylethyl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione

• ChemBase编号: 218132
• 分子式: C18H16N2O3
• 平均质量: 308.33124
• 单一同位素质量: 308.11609238
• SMILES: N1(C(=O)CN(C(=O)c2c1cccc2)C)CC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)CN1C(=O)CN(C(=O)c2c1cccc2)C
• InChI: InChI=1S/C18H16N2O3/c1-19-12-17(22)20(11-16(21)13-7-3-2-4-8-13)15-10-6-5-9-14(15)18(19)23/h2-10H,11-12H2,1H3
• InChIKey: NWEGEFOQKLXZMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-1-(2-oxo-2-phenylethyl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
• IUPAC传统名: 4-methyl-1-(2-oxo-2-phenylethyl)-3H-1,4-benzodiazepine-2,5-dione

登记号

• PubChem SID: 164274042
• PubChem CID: 16408110

理论计算性质

• Acid pKa: 16.148762
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.306566
• LogD (pH = 7.4): 1.306566
• Log P: 1.306566
• 摩尔折射率: 86.2513 cm^3
• 极化性: 32.486233 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds