2-[(3S)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]-N-(1H-indol-6-yl)acetamide

• ChemBase编号: 224362
• 分子式: C19H16N4O3
• 平均质量: 348.35534
• 单一同位素质量: 348.12224039
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CC(=O)Nc1cc2[nH]ccc2cc1
• Canonical SMILES: O=C(C[C@@H]1NC(=O)c2c(NC1=O)cccc2)Nc1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C19H16N4O3/c24-17(21-12-6-5-11-7-8-20-15(11)9-12)10-16-19(26)22-14-4-2-1-3-13(14)18(25)23-16/h1-9,16,20H,10H2,(H,21,24)(H,22,26)(H,23,25)/t16-/m0/s1
• InChIKey: NDGRHWPSMKHXHS-INIZCTEOSA-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-(1H-indol-6-yl)acetamide
• IUPAC传统名: 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(1H-indol-6-yl)acetamide

登记号

• PubChem SID: 164280272
• PubChem CID: 51052320

理论计算性质

• Acid pKa: 12.009568
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 2.0966177
• LogD (pH = 7.4): 2.0966077
• Log P: 2.0966177
• 摩尔折射率: 98.2301 cm^3
• 极化性: 36.986645 Å^3
• 极化表面积: 103.09 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