methyl 2-[1-({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-3-oxopiperazin-2-yl]acetate

• ChemBase编号: 757902
• 分子式: C19H20F3N3O4
• 平均质量: 411.3750096
• 单一同位素质量: 411.1405908
• SMILES: n1c(c(oc1c1ccc(C(F)(F)F)cc1)C)CN1C(C(=O)NCC1)CC(=O)OC
• Canonical SMILES: COC(=O)CC1C(=O)NCCN1Cc1nc(oc1C)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H20F3N3O4/c1-11-14(10-25-8-7-23-17(27)15(25)9-16(26)28-2)24-18(29-11)12-3-5-13(6-4-12)19(20,21)22/h3-6,15H,7-10H2,1-2H3,(H,23,27)
• InChIKey: DNYSWLKEDYYTOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.5915575
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7193948
• LogD (pH = 7.4): 1.8345383
• Log P: 1.8362241
• 摩尔折射率: 107.1458 cm^3
• 极化性: 37.047062 Å^3
• 极化表面积: 84.67 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: 1
• Log P: 2.78
• LOG S: -2.71
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5