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

• ChemBase编号: 575175
• 分子式: C24H24FN3O4
• 平均质量: 437.4634632
• 单一同位素质量: 437.17508448
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN1CC(=O)N(Cc2ccc(F)cc2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1oc(c(n1)CN1CCN(C(=O)C1)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C24H24FN3O4/c1-16-21(26-23(32-16)18-5-7-19(8-6-18)24(30)31-2)14-27-11-12-28(22(29)15-27)13-17-3-9-20(25)10-4-17/h3-10H,11-15H2,1-2H3
• InChIKey: UBSCSPDYDZNQKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8012028
• LogD (pH = 7.4): 2.9770834
• Log P: 2.9798574
• 摩尔折射率: 127.6247 cm^3
• 极化性: 45.094334 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.89
• LOG S: -3.51
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 6