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

• ChemBase编号: 226397
• 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)Nc1c2c([nH]cc2)ccc1
• Canonical SMILES: O=C(Nc1cccc2c1cc[nH]2)C[C@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C19H16N4O3/c24-17(21-14-7-3-6-13-11(14)8-9-20-13)10-16-19(26)22-15-5-2-1-4-12(15)18(25)23-16/h1-9,16,20H,10H2,(H,21,24)(H,22,26)(H,23,25)/t16-/m1/s1
• InChIKey: UBGLRAXFCOZISR-MRXNPFEDSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282307
• PubChem CID: 71692338

理论计算性质

• Acid pKa: 11.989494
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 2.0966177
• LogD (pH = 7.4): 2.0966072
• Log P: 2.0966177
• 摩尔折射率: 98.2301 cm^3
• 极化性: 36.98913 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