2-chloro-N-(3-methylphenyl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide

• ChemBase编号: 233752
• 分子式: C19H17ClN2OS
• 平均质量: 356.86908
• 单一同位素质量: 356.07501185
• SMILES: c1(nc(cs1)c1ccc(cc1)C)N(c1cc(ccc1)C)C(=O)CCl
• Canonical SMILES: ClCC(=O)N(c1scc(n1)c1ccc(cc1)C)c1cccc(c1)C
• InChI: InChI=1S/C19H17ClN2OS/c1-13-6-8-15(9-7-13)17-12-24-19(21-17)22(18(23)11-20)16-5-3-4-14(2)10-16/h3-10,12H,11H2,1-2H3
• InChIKey: BEMJCFLRWSRJOJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD04621660
• PubChem SID: 164289662
• PubChem CID: 2393943

理论计算性质

• LogD (pH = 5.5): 5.6732855
• LogD (pH = 7.4): 5.673286
• Log P: 5.673286
• 摩尔折射率: 98.096 cm^3
• 极化性: 38.861633 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
• Acid pKa: 15.180244
• 质子受体: 2
• 质子供体: 0

分子性质

理化性质

• 疏水性(logP): 4.584

产品相关信息

• 纯度: 95%