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

• ChemBase编号: 228038
• 分子式: C20H16N4O3
• 平均质量: 360.36604
• 单一同位素质量: 360.12224039
• SMILES: C1(=O)N[C@@H](C(=O)Nc2c1cccc2)CC(=O)Nc1c2c(nccc2)ccc1
• Canonical SMILES: O=C(Nc1cccc2c1cccn2)C[C@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C20H16N4O3/c25-18(22-15-9-3-8-14-12(15)6-4-10-21-14)11-17-20(27)23-16-7-2-1-5-13(16)19(26)24-17/h1-10,17H,11H2,(H,22,25)(H,23,27)(H,24,26)/t17-/m1/s1
• InChIKey: PRBFVFQMLNJFCH-QGZVFWFLSA-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-(quinolin-5-yl)acetamide
• IUPAC传统名: 2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(quinolin-5-yl)acetamide

登记号

• PubChem SID: 164283948
• PubChem CID: 71755157

理论计算性质

• Acid pKa: 11.996577
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.1313899
• LogD (pH = 7.4): 2.1551871
• Log P: 2.1555104
• 摩尔折射率: 101.0649 cm^3
• 极化性: 38.399456 Å^3
• 极化表面积: 100.19 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