ethyl 4-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine-1-carboxylate

• ChemBase编号: 423126
• 分子式: C18H21F2N3O3
• 平均质量: 365.3744464
• 单一同位素质量: 365.15509799
• SMILES: n1c(oc(c1CN1CCN(C(=O)OCC)CC1)C)c1cc(cc(c1)F)F
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1nc(oc1C)c1cc(F)cc(c1)F
• InChI: InChI=1S/C18H21F2N3O3/c1-3-25-18(24)23-6-4-22(5-7-23)11-16-12(2)26-17(21-16)13-8-14(19)10-15(20)9-13/h8-10H,3-7,11H2,1-2H3
• InChIKey: SWHOWEBKIRDIHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine-1-carboxylate
• 别名: ethyl 4-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0916662
• LogD (pH = 7.4): 2.4894686
• Log P: 2.4978542
• 摩尔折射率: 102.1655 cm^3
• 极化性: 35.21037 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.46
• LOG S: -4.35
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 3