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

• ChemBase编号: 224787
• 分子式: C15H14N4O3S
• 平均质量: 330.36166
• 单一同位素质量: 330.07866133
• SMILES: C1(=O)N[C@@H](C(=O)Nc2c1cccc2)CC(=O)Nc1ncc(s1)C
• Canonical SMILES: Cc1cnc(s1)NC(=O)C[C@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C15H14N4O3S/c1-8-7-16-15(23-8)19-12(20)6-11-14(22)17-10-5-3-2-4-9(10)13(21)18-11/h2-5,7,11H,6H2,1H3,(H,17,22)(H,18,21)(H,16,19,20)/t11-/m1/s1
• InChIKey: HZIIQCMNWAVSIH-LLVKDONJSA-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-(5-methyl-1,3-thiazol-2-yl)acetamide
• IUPAC传统名: 2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide

登记号

• PubChem SID: 164280697
• PubChem CID: 52905317

理论计算性质

• Acid pKa: 10.8254385
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.9867532
• LogD (pH = 7.4): 1.9866045
• Log P: 1.9867594
• 摩尔折射率: 86.8816 cm^3
• 极化性: 31.454916 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