6-chloro-N'-{4-[2-(4-chlorophenoxymethyl)-1,3-thiazol-4-yl]-5-methyl-1,2-oxazole-3-carbonyl}pyridine-3-carbohydrazide

• ChemBase编号: 86592
• 分子式: C21H15Cl2N5O4S
• 平均质量: 504.3459
• 单一同位素质量: 503.02218035
• SMILES: n1c(c(c(o1)C)c1csc(n1)COc1ccc(cc1)Cl)C(=O)NNC(=O)c1ccc(nc1)Cl
• Canonical SMILES: Clc1ccc(cc1)OCc1scc(n1)c1c(C)onc1C(=O)NNC(=O)c1ccc(nc1)Cl
• InChI: InChI=1S/C21H15Cl2N5O4S/c1-11-18(15-10-33-17(25-15)9-31-14-5-3-13(22)4-6-14)19(28-32-11)21(30)27-26-20(29)12-2-7-16(23)24-8-12/h2-8,10H,9H2,1H3,(H,26,29)(H,27,30)
• InChIKey: OPQNTEYFBOTNPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N'-{4-[2-(4-chlorophenoxymethyl)-1,3-thiazol-4-yl]-5-methyl-1,2-oxazole-3-carbonyl}pyridine-3-carbohydrazide
• IUPAC传统名: 6-chloro-N'-{4-[2-(4-chlorophenoxymethyl)-1,3-thiazol-4-yl]-5-methyl-1,2-oxazole-3-carbonyl}pyridine-3-carbohydrazide
• 别名: N'3-[(6-chloro-3-pyridyl)carbonyl]-4-{2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl}-5-methylisoxazole-3-carbohydrazide

登记号

• MDL号: MFCD00110412
• PubChem SID: 162073708
• PubChem CID: 2799510

理论计算性质

• Acid pKa: 12.137829
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.5809922
• LogD (pH = 7.4): 3.580992
• Log P: 3.5809991
• 摩尔折射率: 123.7819 cm^3
• 极化性: 47.271675 Å^3
• 极化表面积: 119.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false