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

• ChemBase编号: 451332
• 分子式: C23H22FN3O4
• 平均质量: 423.4368832
• 单一同位素质量: 423.15943442
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN1C(C(=O)NCC1)c1ccc(cc1)F
• Canonical SMILES: COC(=O)c1ccc(cc1)c1nc(c(o1)C)CN1CCNC(=O)C1c1ccc(cc1)F
• InChI: InChI=1S/C23H22FN3O4/c1-14-19(26-22(31-14)16-3-5-17(6-4-16)23(29)30-2)13-27-12-11-25-21(28)20(27)15-7-9-18(24)10-8-15/h3-10,20H,11-13H2,1-2H3,(H,25,28)
• InChIKey: KBRYTSRIFOSXJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 3.34
• LOG S: -3.51
• 极化表面积: 84.67 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.956944
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.925235
• LogD (pH = 7.4): 2.9675677
• Log P: 2.9681375
• 摩尔折射率: 122.4733 cm^3
• 极化性: 43.257427 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6