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

• ChemBase编号: 473547
• 分子式: C22H27N3O2S
• 平均质量: 397.53368
• 单一同位素质量: 397.18239812
• SMILES: n1c(c2sc(cc2)C)oc(c1CN1CCN(c2c(OCC)cccc2)CC1)C
• Canonical SMILES: CCOc1ccccc1N1CCN(CC1)Cc1nc(oc1C)c1ccc(s1)C
• InChI: InChI=1S/C22H27N3O2S/c1-4-26-20-8-6-5-7-19(20)25-13-11-24(12-14-25)15-18-17(3)27-22(23-18)21-10-9-16(2)28-21/h5-10H,4,11-15H2,1-3H3
• InChIKey: CIEHDOIFGHRALV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.480484
• LogD (pH = 7.4): 4.470969
• Log P: 4.5227227
• 摩尔折射率: 124.7458 cm^3
• 极化性: 43.878365 Å^3
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.49
• LOG S: -5.28
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 4