2-(methoxymethyl)-4-methyl-5-({5-[2-(methylsulfanyl)propyl]-4-phenyl-1H-imidazol-1-yl}methyl)-1,3-thiazole

• ChemBase编号: 456691
• 分子式: C20H25N3OS2
• 平均质量: 387.562
• 单一同位素质量: 387.14390444
• SMILES: c1(n(cnc1c1ccccc1)Cc1sc(nc1C)COC)CC(SC)C
• Canonical SMILES: COCc1nc(c(s1)Cn1cnc(c1CC(SC)C)c1ccccc1)C
• InChI: InChI=1S/C20H25N3OS2/c1-14(25-4)10-17-20(16-8-6-5-7-9-16)21-13-23(17)11-18-15(2)22-19(26-18)12-24-3/h5-9,13-14H,10-12H2,1-4H3
• InChIKey: PNOCOIWXVNSVJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methoxymethyl)-4-methyl-5-({5-[2-(methylsulfanyl)propyl]-4-phenyl-1H-imidazol-1-yl}methyl)-1,3-thiazole
• IUPAC传统名: 2-(methoxymethyl)-4-methyl-5-({5-[2-(methylsulfanyl)propyl]-4-phenylimidazol-1-yl}methyl)-1,3-thiazole
• 别名: 2-(methoxymethyl)-4-methyl-5-({5-[2-(methylthio)propyl]-4-phenyl-1H-imidazol-1-yl}methyl)-1,3-thiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3187935
• LogD (pH = 7.4): 3.85314
• Log P: 3.871333
• 摩尔折射率: 110.4708 cm^3
• 极化性: 43.704613 Å^3
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.23
• LOG S: -4.78
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 8