ethyl 2-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-1,3-oxazole-4-carboxylate

• ChemBase编号: 732273
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: n1c(N2CCN(Cc3cc(ccc3)C)CC2)occ1C(=O)OCC
• Canonical SMILES: CCOC(=O)c1coc(n1)N1CCN(CC1)Cc1cccc(c1)C
• InChI: InChI=1S/C18H23N3O3/c1-3-23-17(22)16-13-24-18(19-16)21-9-7-20(8-10-21)12-15-6-4-5-14(2)11-15/h4-6,11,13H,3,7-10,12H2,1-2H3
• InChIKey: ZCJOGACEJPAOJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-1,3-oxazole-4-carboxylate
• IUPAC传统名: ethyl 2-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-1,3-oxazole-4-carboxylate
• 别名: ethyl 2-[4-(3-methylbenzyl)-1-piperazinyl]-1,3-oxazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7685063
• LogD (pH = 7.4): 3.2974758
• Log P: 3.3385804
• 摩尔折射率: 92.7751 cm^3
• 极化性: 35.09002 Å^3
• 极化表面积: 58.81 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: 2.12
• LOG S: -2.4
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6