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

• ChemBase编号: 608527
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: n1c(c(oc1c1ccc(cc1)C)C)CN1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCN(CC1)Cc1nc(oc1C)c1ccc(cc1)C
• InChI: InChI=1S/C19H27N3O2/c1-15-4-6-17(7-5-15)19-20-18(16(2)24-19)14-22-10-8-21(9-11-22)12-13-23-3/h4-7H,8-14H2,1-3H3
• InChIKey: GCRCQGJSURVURD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-4-{[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl}piperazine
• IUPAC传统名: 1-(2-methoxyethyl)-4-{[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl}piperazine
• 别名: 1-(2-methoxyethyl)-4-{[5-methyl-2-(4-methylphenyl)-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): 0.29666698
• LogD (pH = 7.4): 2.001434
• Log P: 2.4759028
• 摩尔折射率: 107.174 cm^3
• 极化性: 37.863426 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: 5
• 质子供体: 0
• Log P: 2.99
• LOG S: -1.29
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 5