1-[4-(4-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperazin-1-yl)phenyl]ethan-1-one

• ChemBase编号: 834684
• 分子式: C22H25N3O2S
• 平均质量: 395.5178
• 单一同位素质量: 395.16674806
• SMILES: c1(nc(c(o1)C)CN1CCN(c2ccc(C(=O)C)cc2)CC1)c1c(ccs1)C
• Canonical SMILES: Cc1oc(nc1CN1CCN(CC1)c1ccc(cc1)C(=O)C)c1sccc1C
• InChI: InChI=1S/C22H25N3O2S/c1-15-8-13-28-21(15)22-23-20(17(3)27-22)14-24-9-11-25(12-10-24)19-6-4-18(5-7-19)16(2)26/h4-8,13H,9-12,14H2,1-3H3
• InChIKey: UJAIEOZCJGENBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperazin-1-yl)phenyl]ethan-1-one
• IUPAC传统名: 1-[4-(4-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperazin-1-yl)phenyl]ethanone
• 别名: 1-[4-(4-{[5-methyl-2-(3-methyl-2-thienyl)-1,3-oxazol-4-yl]methyl}-1-piperazinyl)phenyl]ethanone

理论计算性质

JChem

• Acid pKa: 16.563435
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1792889
• LogD (pH = 7.4): 3.7342064
• Log P: 3.748794
• 摩尔折射率: 123.9217 cm^3
• 极化性: 43.247665 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.38
• LOG S: -4.44
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5