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

• ChemBase编号: 222057
• 分子式: C19H18N4O4
• 平均质量: 366.37062
• 单一同位素质量: 366.13280508
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CC(=O)Nc1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)NC(=O)C[C@@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C19H18N4O4/c1-11(24)20-12-6-8-13(9-7-12)21-17(25)10-16-19(27)22-15-5-3-2-4-14(15)18(26)23-16/h2-9,16H,10H2,1H3,(H,20,24)(H,21,25)(H,22,27)(H,23,26)/t16-/m0/s1
• InChIKey: QOGPHNDDALQCOS-INIZCTEOSA-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-(4-acetamidophenyl)acetamide
• IUPAC传统名: 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(4-acetamidophenyl)acetamide

登记号

• PubChem SID: 164277967
• PubChem CID: 39377604

理论计算性质

• Acid pKa: 12.014238
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.235566
• LogD (pH = 7.4): 1.2355561
• Log P: 1.2355661
• 摩尔折射率: 102.0066 cm^3
• 极化性: 36.72035 Å^3
• 极化表面积: 116.4 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