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

• ChemBase编号: 222585
• 分子式: C17H16N4O3
• 平均质量: 324.33394
• 单一同位素质量: 324.12224039
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CC(=O)Nc1ncccc1C
• Canonical SMILES: O=C(Nc1ncccc1C)C[C@@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C17H16N4O3/c1-10-5-4-8-18-15(10)21-14(22)9-13-17(24)19-12-7-3-2-6-11(12)16(23)20-13/h2-8,13H,9H2,1H3,(H,19,24)(H,20,23)(H,18,21,22)/t13-/m0/s1
• InChIKey: DTXHVCBMMZIAPV-ZDUSSCGKSA-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-(3-methylpyridin-2-yl)acetamide
• IUPAC传统名: 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3-methylpyridin-2-yl)acetamide

登记号

• PubChem SID: 164278495
• PubChem CID: 39378267

理论计算性质

• Acid pKa: 11.765567
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.8419243
• LogD (pH = 7.4): 1.8874284
• Log P: 1.8880622
• 摩尔折射率: 90.3414 cm^3
• 极化性: 32.698277 Å^3
• 极化表面积: 100.19 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