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

• ChemBase编号: 508514
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(nc(c(o1)C)CN1CCN(C(=O)OCC)CC1)c1c(C)cccc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1nc(oc1C)c1ccccc1C
• InChI: InChI=1S/C19H25N3O3/c1-4-24-19(23)22-11-9-21(10-12-22)13-17-15(3)25-18(20-17)16-8-6-5-7-14(16)2/h5-8H,4,9-13H2,1-3H3
• InChIKey: RFNDRLHZAAWFDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.261463
• LogD (pH = 7.4): 2.715528
• Log P: 2.7258718
• 摩尔折射率: 106.7739 cm^3
• 极化性: 37.54024 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.35
• LOG S: -3.72
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 3