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

• ChemBase编号: 366094
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: c1(nc(c(o1)C)CN1CCN(CC1)CCOC)c1cc(c(cc1C)OC)C
• Canonical SMILES: COCCN1CCN(CC1)Cc1nc(oc1C)c1cc(C)c(cc1C)OC
• InChI: InChI=1S/C21H31N3O3/c1-15-13-20(26-5)16(2)12-18(15)21-22-19(17(3)27-21)14-24-8-6-23(7-9-24)10-11-25-4/h12-13H,6-11,14H2,1-5H3
• InChIKey: IVRMBIUBVQMFDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.65271205
• LogD (pH = 7.4): 2.3573906
• Log P: 2.831653
• 摩尔折射率: 118.6784 cm^3
• 极化性: 42.138294 Å^3
• 极化表面积: 50.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.21
• LOG S: -1.45
• 极化表面积: 50.97 Å^2
• 可自由旋转的化学键: 5