2-{6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}-1-[(4-methoxyphenyl)methyl]-1H-imidazole

• ChemBase编号: 565475
• 分子式: C16H13ClN4OS
• 平均质量: 344.81862
• 单一同位素质量: 344.04985974
• SMILES: c1(c(nc2n1ccs2)Cl)c1n(ccn1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cn1ccnc1c1c(Cl)nc2n1ccs2
• InChI: InChI=1S/C16H13ClN4OS/c1-22-12-4-2-11(3-5-12)10-20-7-6-18-15(20)13-14(17)19-16-21(13)8-9-23-16/h2-9H,10H2,1H3
• InChIKey: HXYSQWOOQPFDKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}-1-[(4-methoxyphenyl)methyl]-1H-imidazole
• IUPAC传统名: 2-{6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}-1-[(4-methoxyphenyl)methyl]imidazole
• 别名: 6-chloro-5-[1-(4-methoxybenzyl)-1H-imidazol-2-yl]imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0748122
• LogD (pH = 7.4): 3.2317321
• Log P: 3.234252
• 摩尔折射率: 113.2849 cm^3
• 极化性: 34.907913 Å^3
• 极化表面积: 44.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.88
• LOG S: -5.03
• 极化表面积: 44.35 Å^2
• 可自由旋转的化学键: 4