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

• ChemBase编号: 222682
• 分子式: C16H14N4O3
• 平均质量: 310.30736
• 单一同位素质量: 310.10659033
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CC(=O)Nc1ncccc1
• Canonical SMILES: O=C(C[C@@H]1NC(=O)c2c(NC1=O)cccc2)Nc1ccccn1
• InChI: InChI=1S/C16H14N4O3/c21-14(20-13-7-3-4-8-17-13)9-12-16(23)18-11-6-2-1-5-10(11)15(22)19-12/h1-8,12H,9H2,(H,18,23)(H,19,22)(H,17,20,21)/t12-/m0/s1
• InChIKey: PTOJSPSTOXUDEW-LBPRGKRZSA-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-(pyridin-2-yl)acetamide
• IUPAC传统名: 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(pyridin-2-yl)acetamide

登记号

• PubChem SID: 164278592
• PubChem CID: 39378381

理论计算性质

• Acid pKa: 11.7414055
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.360264
• LogD (pH = 7.4): 1.3744375
• Log P: 1.374641
• 摩尔折射率: 85.3002 cm^3
• 极化性: 30.939163 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