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

• ChemBase编号: 221874
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(C[C@@H]1NC(=O)c2c(NC1=O)cccc2)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H20N4O3/c26-19(22-10-9-13-12-23-16-7-3-1-5-14(13)16)11-18-21(28)24-17-8-4-2-6-15(17)20(27)25-18/h1-8,12,18,23H,9-11H2,(H,22,26)(H,24,28)(H,25,27)/t18-/m0/s1
• InChIKey: UIEQMAKJXUVAOY-SFHVURJKSA-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-[2-(1H-indol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide

登记号

• PubChem SID: 164277784
• PubChem CID: 29148474

理论计算性质

• Acid pKa: 12.018049
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 2.0921836
• LogD (pH = 7.4): 2.0921738
• Log P: 2.0921836
• 摩尔折射率: 106.0393 cm^3
• 极化性: 40.678356 Å^3
• 极化表面积: 103.09 Å^2
• 可自由旋转的化学键: 5
• 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