N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-chloro-N-(3,5-dimethylphenyl)acetamide

• ChemBase编号: 232668
• 分子式: C19H16BrClN2OS
• 平均质量: 435.76514
• 单一同位素质量: 433.98552382
• SMILES: c1(nc(cs1)c1ccc(cc1)Br)N(c1cc(cc(c1)C)C)C(=O)CCl
• Canonical SMILES: ClCC(=O)N(c1cc(C)cc(c1)C)c1scc(n1)c1ccc(cc1)Br
• InChI: InChI=1S/C19H16BrClN2OS/c1-12-7-13(2)9-16(8-12)23(18(24)10-21)19-22-17(11-25-19)14-3-5-15(20)6-4-14/h3-9,11H,10H2,1-2H3
• InChIKey: YOJJLCDFNMBGOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-chloro-N-(3,5-dimethylphenyl)acetamide
• IUPAC传统名: N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-chloro-N-(3,5-dimethylphenyl)acetamide
• 别名: N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-chloro-N-(3,5-dimethylphenyl)acetamide

登记号

• MDL号: MFCD04617312
• PubChem SID: 164288578
• PubChem CID: 3857136

理论计算性质

• Acid pKa: 15.179871
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 6.4420385
• LogD (pH = 7.4): 6.4420385
• Log P: 6.4420385
• 摩尔折射率: 105.7188 cm^3
• 极化性: 41.593723 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 5.452

产品相关信息

• 纯度: 95%