methyl 4-[4-({4-[(4-methoxyphenyl)methyl]-3-oxopiperazin-1-yl}methyl)-5-methyl-1,3-oxazol-2-yl]benzoate

• ChemBase编号: 345700
• 分子式: C25H27N3O5
• 平均质量: 449.49898
• 单一同位素质量: 449.19507098
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN1CC(=O)N(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CC1=O)Cc1nc(oc1C)c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C25H27N3O5/c1-17-22(26-24(33-17)19-6-8-20(9-7-19)25(30)32-3)15-27-12-13-28(23(29)16-27)14-18-4-10-21(31-2)11-5-18/h4-11H,12-16H2,1-3H3
• InChIKey: SQVPHDOOJGZZHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[4-({4-[(4-methoxyphenyl)methyl]-3-oxopiperazin-1-yl}methyl)-5-methyl-1,3-oxazol-2-yl]benzoate
• IUPAC传统名: methyl 4-[4-({4-[(4-methoxyphenyl)methyl]-3-oxopiperazin-1-yl}methyl)-5-methyl-1,3-oxazol-2-yl]benzoate
• 别名: methyl 4-(4-{[4-(4-methoxybenzyl)-3-oxo-1-piperazinyl]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4929745
• LogD (pH = 7.4): 2.6765606
• Log P: 2.6794841
• 摩尔折射率: 133.8715 cm^3
• 极化性: 47.93832 Å^3
• 极化表面积: 85.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.67
• LOG S: -2.9
• 极化表面积: 85.11 Å^2
• 可自由旋转的化学键: 6