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

• ChemBase编号: 576600
• 分子式: C22H25N3O2S
• 平均质量: 395.5178
• 单一同位素质量: 395.16674806
• SMILES: n1c(c2sc(cc2)C)oc(c1CN1CCN(c2ccc(C(=O)C)cc2)CC1)C
• Canonical SMILES: Cc1ccc(s1)c1oc(c(n1)CN1CCN(CC1)c1ccc(cc1)C(=O)C)C
• InChI: InChI=1S/C22H25N3O2S/c1-15-4-9-21(28-15)22-23-20(17(3)27-22)14-24-10-12-25(13-11-24)19-7-5-18(6-8-19)16(2)26/h4-9H,10-14H2,1-3H3
• InChIKey: KJWYCJJUQYSYJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-{[5-methyl-2-(5-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-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperazin-1-yl)phenyl]ethanone
• 别名: 1-[4-(4-{[5-methyl-2-(5-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): 3.32489
• LogD (pH = 7.4): 3.867233
• Log P: 3.8812337
• 摩尔折射率: 123.9368 cm^3
• 极化性: 43.2517 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: 3.69
• LOG S: -4.65
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5