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

• ChemBase编号: 222288
• 分子式: C19H17N3O4
• 平均质量: 351.35598
• 单一同位素质量: 351.12190604
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CC(=O)Nc1ccc(C(=O)C)cc1
• Canonical SMILES: O=C(C[C@@H]1NC(=O)c2c(NC1=O)cccc2)Nc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C19H17N3O4/c1-11(23)12-6-8-13(9-7-12)20-17(24)10-16-19(26)21-15-5-3-2-4-14(15)18(25)22-16/h2-9,16H,10H2,1H3,(H,20,24)(H,21,26)(H,22,25)/t16-/m0/s1
• InChIKey: FMGQYYREMBRJGT-INIZCTEOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278198
• PubChem CID: 39377897

理论计算性质

• Acid pKa: 12.005958
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.5555031
• LogD (pH = 7.4): 1.5554931
• Log P: 1.5555034
• 摩尔折射率: 97.5464 cm^3
• 极化性: 35.5597 Å^3
• 极化表面积: 104.37 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