2-({5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-1,3,4-oxadiazol-2-yl}sulfanyl)-N-(propan-2-yl)acetamide

• ChemBase编号: 82681
• 分子式: C11H13Cl2N5O2S
• 平均质量: 350.22422
• 单一同位素质量: 349.01670104
• SMILES: n1(c(c(Cl)nc1)Cl)Cc1nnc(o1)SCC(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)CSc1nnc(o1)Cn1cnc(c1Cl)Cl)C
• InChI: InChI=1S/C11H13Cl2N5O2S/c1-6(2)15-7(19)4-21-11-17-16-8(20-11)3-18-5-14-9(12)10(18)13/h5-6H,3-4H2,1-2H3,(H,15,19)
• InChIKey: UXTPKYOJPLRCIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-1,3,4-oxadiazol-2-yl}sulfanyl)-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-({5-[(4,5-dichloroimidazol-1-yl)methyl]-1,3,4-oxadiazol-2-yl}sulfanyl)-N-isopropylacetamide
• 别名: N1-isopropyl-2-({5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-1,3,4-oxadiazol-2-yl}thio)acetamide

登记号

• MDL号: MFCD00174573
• PubChem SID: 162069800
• PubChem CID: 2778941

理论计算性质

• Acid pKa: 13.327068
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.66862875
• LogD (pH = 7.4): 0.6700231
• Log P: 0.6700413
• 摩尔折射率: 83.7974 cm^3
• 极化性: 31.23782 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true