3-(4,5-dichloro-1H-imidazol-1-yl)-1-(3-methyl-1-benzothiophen-2-yl)propan-1-one

• ChemBase编号: 83217
• 分子式: C15H12Cl2N2OS
• 平均质量: 339.23958
• 单一同位素质量: 338.00473937
• SMILES: s1c(c(c2c1cccc2)C)C(=O)CCn1c(c(Cl)nc1)Cl
• Canonical SMILES: Clc1ncn(c1Cl)CCC(=O)c1sc2c(c1C)cccc2
• InChI: InChI=1S/C15H12Cl2N2OS/c1-9-10-4-2-3-5-12(10)21-13(9)11(20)6-7-19-8-18-14(16)15(19)17/h2-5,8H,6-7H2,1H3
• InChIKey: OCMWFBOKBRMBHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dichloro-1H-imidazol-1-yl)-1-(3-methyl-1-benzothiophen-2-yl)propan-1-one
• IUPAC传统名: 3-(4,5-dichloroimidazol-1-yl)-1-(3-methyl-1-benzothiophen-2-yl)propan-1-one
• 别名: 3-(4,5-dichloro-1H-imidazol-1-yl)-1-(3-methylbenzo[b]thiophen-2-yl)propan-1-one

登记号

• MDL号: MFCD00104393
• PubChem SID: 162070336
• PubChem CID: 2779880

理论计算性质

• Acid pKa: 14.3965025
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.211223
• LogD (pH = 7.4): 4.212829
• Log P: 4.2128496
• 摩尔折射率: 87.348 cm^3
• 极化性: 34.143806 Å^3
• 极化表面积: 34.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true