1-{[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-ethylpiperazine

• ChemBase编号: 769839
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)OC)C)CN1CC(NCC1)CC
• Canonical SMILES: CCC1NCCN(C1)Cc1nc(oc1C)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C19H27N3O3/c1-5-15-11-22(9-8-20-15)12-16-13(2)25-19(21-16)14-6-7-17(23-3)18(10-14)24-4/h6-7,10,15,20H,5,8-9,11-12H2,1-4H3
• InChIKey: MVDCOTLNUUHJDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.93230236
• LogD (pH = 7.4): 0.23201577
• Log P: 2.250164
• 摩尔折射率: 107.6638 cm^3
• 极化性: 38.59458 Å^3
• 极化表面积: 59.76 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: 6
• 质子供体: 1
• Log P: 3.22
• LOG S: -3.46
• 极化表面积: 59.76 Å^2
• 可自由旋转的化学键: 6