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

• ChemBase编号: 227805
• 分子式: C17H18N4O3S
• 平均质量: 358.41482
• 单一同位素质量: 358.10996146
• SMILES: C1(=O)N[C@@H](C(=O)Nc2c1cccc2)CC(=O)NCCc1nc(cs1)C
• Canonical SMILES: Cc1csc(n1)CCNC(=O)C[C@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C17H18N4O3S/c1-10-9-25-15(19-10)6-7-18-14(22)8-13-17(24)20-12-5-3-2-4-11(12)16(23)21-13/h2-5,9,13H,6-8H2,1H3,(H,18,22)(H,20,24)(H,21,23)/t13-/m1/s1
• InChIKey: AUTWUYPNBGBGJI-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-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]acetamide
• IUPAC传统名: 2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]acetamide

登记号

• PubChem SID: 164283715
• PubChem CID: 71754925

理论计算性质

• Acid pKa: 12.017757
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.80481213
• LogD (pH = 7.4): 0.805089
• Log P: 0.8051026
• 摩尔折射率: 94.0241 cm^3
• 极化性: 35.104847 Å^3
• 极化表面积: 100.19 Å^2
• 可自由旋转的化学键: 5
• 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