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

• ChemBase编号: 222565
• 分子式: C16H19N3O4
• 平均质量: 317.33976
• 单一同位素质量: 317.1375561
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CC(=O)NCC1OCCC1
• Canonical SMILES: O=C(C[C@@H]1NC(=O)c2c(NC1=O)cccc2)NCC1CCCO1
• InChI: InChI=1S/C16H19N3O4/c20-14(17-9-10-4-3-7-23-10)8-13-16(22)18-12-6-2-1-5-11(12)15(21)19-13/h1-2,5-6,10,13H,3-4,7-9H2,(H,17,20)(H,18,22)(H,19,21)/t10?,13-/m0/s1
• InChIKey: LAYFBHVJECGSIG-HQVZTVAUSA-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-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(oxolan-2-ylmethyl)acetamide

登记号

• PubChem SID: 164278475
• PubChem CID: 42649037

理论计算性质

• Acid pKa: 12.017911
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.3988762
• LogD (pH = 7.4): 0.39886644
• Log P: 0.39887637
• 摩尔折射率: 83.8399 cm^3
• 极化性: 31.453503 Å^3
• 极化表面积: 96.53 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: Rare Derivatives of Natural Compounds