1-{2-[2-chloro-6-(4-chlorophenoxy)pyridin-4-yl]-4-methyl-1,3-thiazol-5-yl}ethan-1-one

• ChemBase编号: 86702
• 分子式: C17H12Cl2N2O2S
• 平均质量: 379.26038
• 单一同位素质量: 377.99965399
• SMILES: s1c(c(nc1c1cc(nc(c1)Oc1ccc(cc1)Cl)Cl)C)C(=O)C
• Canonical SMILES: Clc1ccc(cc1)Oc1nc(Cl)cc(c1)c1nc(c(s1)C(=O)C)C
• InChI: InChI=1S/C17H12Cl2N2O2S/c1-9-16(10(2)22)24-17(20-9)11-7-14(19)21-15(8-11)23-13-5-3-12(18)4-6-13/h3-8H,1-2H3
• InChIKey: GEQCRLRHBPCYFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-chloro-6-(4-chlorophenoxy)pyridin-4-yl]-4-methyl-1,3-thiazol-5-yl}ethan-1-one
• IUPAC传统名: 1-{2-[2-chloro-6-(4-chlorophenoxy)pyridin-4-yl]-4-methyl-1,3-thiazol-5-yl}ethanone
• 别名: 1-{2-[2-chloro-6-(4-chlorophenoxy)pyridin-4-yl]-4-methyl-1,3-thiazol-5-yl}ethan-1-one

登记号

• MDL号: MFCD01313508
• PubChem SID: 162073818
• PubChem CID: 2799944

理论计算性质

• LogD (pH = 5.5): 4.7835946
• LogD (pH = 7.4): 4.7836046
• Log P: 4.7836046
• 摩尔折射率: 106.2147 cm^3
• 极化性: 37.172752 Å^3
• 极化表面积: 52.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.766046
• 质子受体: 3
• 质子供体: 0