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

• ChemBase编号: 565012
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: c1(nc(c(o1)C)CN1CCN(C(=O)OCC)CC1)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1nc(oc1C)c1ccc(c(c1C)C)OC
• InChI: InChI=1S/C21H29N3O4/c1-6-27-21(25)24-11-9-23(10-12-24)13-18-16(4)28-20(22-18)17-7-8-19(26-5)15(3)14(17)2/h7-8H,6,9-13H2,1-5H3
• InChIKey: ILSZDRNEIUWLQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6184714
• LogD (pH = 7.4): 3.0713232
• Log P: 3.081622
• 摩尔折射率: 118.2783 cm^3
• 极化性: 41.82744 Å^3
• 极化表面积: 68.04 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: 0
• Log P: 3.82
• LOG S: -4.22
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 3