methyl 2-{[4-(4-methoxyphenyl)-2-methyl-3-oxopiperazin-1-yl]methyl}-1,3-oxazole-4-carboxylate

• ChemBase编号: 636616
• 分子式: C18H21N3O5
• 平均质量: 359.37644
• 单一同位素质量: 359.14812079
• SMILES: C1(=O)N(CCN(C1C)Cc1nc(co1)C(=O)OC)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)Cc1occ(n1)C(=O)OC
• InChI: InChI=1S/C18H21N3O5/c1-12-17(22)21(13-4-6-14(24-2)7-5-13)9-8-20(12)10-16-19-15(11-26-16)18(23)25-3/h4-7,11-12H,8-10H2,1-3H3
• InChIKey: PBKLGBROUIZIKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[4-(4-methoxyphenyl)-2-methyl-3-oxopiperazin-1-yl]methyl}-1,3-oxazole-4-carboxylate
• IUPAC传统名: methyl 2-{[4-(4-methoxyphenyl)-2-methyl-3-oxopiperazin-1-yl]methyl}-1,3-oxazole-4-carboxylate
• 别名: methyl 2-{[4-(4-methoxyphenyl)-2-methyl-3-oxo-1-piperazinyl]methyl}-1,3-oxazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.562761
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.314583
• LogD (pH = 7.4): 1.3346846
• Log P: 1.1349471
• 摩尔折射率: 92.7563 cm^3
• 极化性: 35.961212 Å^3
• 极化表面积: 85.11 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: 7
• 质子供体: 0
• Log P: 1.52
• LOG S: -3.12
• 极化表面积: 85.11 Å^2
• 可自由旋转的化学键: 6