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

• ChemBase编号: 222746
• 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)Nc1ccncc1
• Canonical SMILES: O=C(C[C@@H]1NC(=O)c2c(NC1=O)cccc2)Nc1ccncc1
• InChI: InChI=1S/C16H14N4O3/c21-14(18-10-5-7-17-8-6-10)9-13-16(23)19-12-4-2-1-3-11(12)15(22)20-13/h1-8,13H,9H2,(H,19,23)(H,20,22)(H,17,18,21)/t13-/m0/s1
• InChIKey: PJPXFKMVVSXRLB-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-(pyridin-4-yl)acetamide
• IUPAC传统名: 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(pyridin-4-yl)acetamide

登记号

• PubChem SID: 164278656
• PubChem CID: 39378465

理论计算性质

• 极化性: 30.935093 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
• Acid pKa: 12.004133
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.4520979
• LogD (pH = 7.4): 0.7731495
• Log P: 0.7801834
• 摩尔折射率: 84.9867 cm^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds