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

• ChemBase编号: 685543
• 分子式: C18H20F2N2O3
• 平均质量: 350.3598064
• 单一同位素质量: 350.14419895
• SMILES: n1c(c(oc1c1cc(cc(c1)F)F)C)CN1C(C(=O)OC)CCCC1
• Canonical SMILES: COC(=O)C1CCCCN1Cc1nc(oc1C)c1cc(F)cc(c1)F
• InChI: InChI=1S/C18H20F2N2O3/c1-11-15(10-22-6-4-3-5-16(22)18(23)24-2)21-17(25-11)12-7-13(19)9-14(20)8-12/h7-9,16H,3-6,10H2,1-2H3
• InChIKey: KXUOFNVBXYMDRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7064974
• LogD (pH = 7.4): 3.1248696
• Log P: 3.1339412
• 摩尔折射率: 98.213 cm^3
• 极化性: 34.0505 Å^3
• 极化表面积: 55.57 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: 3.43
• LOG S: -3.65
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4