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

• ChemBase编号: 228116
• 分子式: C17H16N4O3
• 平均质量: 324.33394
• 单一同位素质量: 324.12224039
• SMILES: C1(=O)N[C@@H](C(=O)Nc2c1cccc2)CC(=O)Nc1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)NC(=O)C[C@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C17H16N4O3/c1-10-5-4-8-14(18-10)21-15(22)9-13-17(24)19-12-7-3-2-6-11(12)16(23)20-13/h2-8,13H,9H2,1H3,(H,19,24)(H,20,23)(H,18,21,22)/t13-/m1/s1
• InChIKey: IWHVAOZUYLCYCP-CYBMUJFWSA-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-(6-methylpyridin-2-yl)acetamide
• IUPAC传统名: 2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(6-methylpyridin-2-yl)acetamide

登记号

• PubChem SID: 164284026
• PubChem CID: 71755233

理论计算性质

• Acid pKa: 11.744352
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.4304016
• LogD (pH = 7.4): 1.5049491
• Log P: 1.506011
• 摩尔折射率: 89.8917 cm^3
• 极化性: 32.69797 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