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

• ChemBase编号: 553288
• 分子式: C23H24N4O5
• 平均质量: 436.46046
• 单一同位素质量: 436.17466989
• SMILES: n1c(noc1CN1CC(=O)N(Cc2ccc(cc2)OC)CC1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CC1=O)Cc1onc(n1)c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C23H24N4O5/c1-30-19-9-3-16(4-10-19)13-27-12-11-26(15-21(27)28)14-20-24-22(25-32-20)17-5-7-18(8-6-17)23(29)31-2/h3-10H,11-15H2,1-2H3
• InChIKey: BFASUPGUEACORL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.7897923
• LogD (pH = 7.4): 2.8614886
• Log P: 2.8624835
• 摩尔折射率: 128.7872 cm^3
• 极化性: 45.324883 Å^3
• 极化表面积: 98.0 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: 8
• 质子供体: 0
• Log P: 3.1
• LOG S: -1.65
• 极化表面积: 98.0 Å^2
• 可自由旋转的化学键: 6