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

• ChemBase编号: 222389
• 分子式: C18H17N3O3
• 平均质量: 323.34588
• 单一同位素质量: 323.12699142
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CCC(=O)Nc1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1)CC[C@@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C18H17N3O3/c22-16(19-12-6-2-1-3-7-12)11-10-15-18(24)20-14-9-5-4-8-13(14)17(23)21-15/h1-9,15H,10-11H2,(H,19,22)(H,20,24)(H,21,23)/t15-/m0/s1
• InChIKey: NRFSWJNCWWPUMO-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]-N-phenylpropanamide
• IUPAC传统名: 3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-phenylpropanamide

登记号

• PubChem SID: 164278299
• PubChem CID: 39378045

理论计算性质

• Acid pKa: 12.029245
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.286517
• LogD (pH = 7.4): 2.2865074
• Log P: 2.286517
• 摩尔折射率: 91.8986 cm^3
• 极化性: 33.64232 Å^3
• 极化表面积: 87.3 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