2-[(3S)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]-N-(2-methoxyphenyl)acetamide

• ChemBase编号: 221994
• 分子式: C18H17N3O4
• 平均质量: 339.34528
• 单一同位素质量: 339.12190604
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)C[C@@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C18H17N3O4/c1-25-15-9-5-4-8-13(15)19-16(22)10-14-18(24)20-12-7-3-2-6-11(12)17(23)21-14/h2-9,14H,10H2,1H3,(H,19,22)(H,20,24)(H,21,23)/t14-/m0/s1
• InChIKey: PRSRIKMLBQIDDK-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]-N-(2-methoxyphenyl)acetamide
• IUPAC传统名: 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(2-methoxyphenyl)acetamide

登记号

• PubChem SID: 164277904
• PubChem CID: 39377517

理论计算性质

• Acid pKa: 11.875242
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.8401843
• LogD (pH = 7.4): 1.8401707
• Log P: 1.8401846
• 摩尔折射率: 93.6068 cm^3
• 极化性: 34.345104 Å^3
• 极化表面积: 96.53 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: Rare Derivatives of Natural Compounds