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

• ChemBase编号: 217937
• 分子式: C19H18N2O4
• 平均质量: 338.35722
• 单一同位素质量: 338.12665707
• SMILES: N1(C(=O)CN(C(=O)c2c1cccc2)C)CC(=O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)CN1C(=O)CN(C(=O)c2c1cccc2)C
• InChI: InChI=1S/C19H18N2O4/c1-20-12-18(23)21(16-9-4-3-8-15(16)19(20)24)11-17(22)13-6-5-7-14(10-13)25-2/h3-10H,11-12H2,1-2H3
• InChIKey: DFPPJDHDVJAAKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-methoxyphenyl)-2-oxoethyl]-4-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
• IUPAC传统名: 1-[2-(3-methoxyphenyl)-2-oxoethyl]-4-methyl-3H-1,4-benzodiazepine-2,5-dione

登记号

• PubChem SID: 164273847
• PubChem CID: 16407926

理论计算性质

• Acid pKa: 16.003706
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1488947
• LogD (pH = 7.4): 1.1488948
• Log P: 1.1488948
• 摩尔折射率: 92.7145 cm^3
• 极化性: 35.018074 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4
• 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