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

• ChemBase编号: 225444
• 分子式: C16H16N4O3S
• 平均质量: 344.38824
• 单一同位素质量: 344.09431139
• SMILES: C1(=O)N[C@@H](C(=O)Nc2c1cccc2)CCC(=O)Nc1ncc(s1)C
• Canonical SMILES: O=C(Nc1ncc(s1)C)CC[C@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C16H16N4O3S/c1-9-8-17-16(24-9)20-13(21)7-6-12-15(23)18-11-5-3-2-4-10(11)14(22)19-12/h2-5,8,12H,6-7H2,1H3,(H,18,23)(H,19,22)(H,17,20,21)/t12-/m1/s1
• InChIKey: CQRKTVMRXCURCR-GFCCVEGCSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281354
• PubChem CID: 56763645

理论计算性质

• Acid pKa: 10.847425
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.2754145
• LogD (pH = 7.4): 2.2752733
• Log P: 2.2754207
• 摩尔折射率: 91.6366 cm^3
• 极化性: 33.2806 Å^3
• 极化表面积: 100.19 Å^2
• 可自由旋转的化学键: 4
• 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