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

• ChemBase编号: 375866
• 分子式: C22H27N3OS
• 平均质量: 381.53428
• 单一同位素质量: 381.1874835
• SMILES: n1c(c2sc(cc2)C)oc(c1CN1C(CN(c2ccc(cc2)C)CC1)C)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(C(C1)C)Cc1nc(oc1C)c1ccc(s1)C
• InChI: InChI=1S/C22H27N3OS/c1-15-5-8-19(9-6-15)25-12-11-24(16(2)13-25)14-20-18(4)26-22(23-20)21-10-7-17(3)27-21/h5-10,16H,11-14H2,1-4H3
• InChIKey: OHPMBBDDBVXZDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7451851
• LogD (pH = 7.4): 5.1083364
• Log P: 5.2535825
• 摩尔折射率: 122.994 cm^3
• 极化性: 43.12908 Å^3
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.95
• LOG S: -5.72
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4