1-{[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl}-4-(thiophen-3-ylmethyl)piperazine

• ChemBase编号: 390959
• 分子式: C21H25N3OS
• 平均质量: 367.5077
• 单一同位素质量: 367.17183344
• SMILES: n1c(c(oc1c1ccc(cc1)C)C)CN1CCN(Cc2cscc2)CC1
• Canonical SMILES: Cc1ccc(cc1)c1oc(c(n1)CN1CCN(CC1)Cc1cscc1)C
• InChI: InChI=1S/C21H25N3OS/c1-16-3-5-19(6-4-16)21-22-20(17(2)25-21)14-24-10-8-23(9-11-24)13-18-7-12-26-15-18/h3-7,12,15H,8-11,13-14H2,1-2H3
• InChIKey: DPORRWQHXZATEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl}-4-(thiophen-3-ylmethyl)piperazine
• IUPAC传统名: 1-{[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl}-4-(thiophen-3-ylmethyl)piperazine
• 别名: 1-{[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl}-4-(3-thienylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.012305
• LogD (pH = 7.4): 3.6596127
• Log P: 4.0277934
• 摩尔折射率: 117.8489 cm^3
• 极化性: 41.730022 Å^3
• 极化表面积: 32.51 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: 4.54
• LOG S: -3.0
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 5