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

• ChemBase编号: 441472
• 分子式: C19H22F2N2O3
• 平均质量: 364.3863864
• 单一同位素质量: 364.15984901
• SMILES: c1(nc(c(o1)C)CN1CC(C(=O)OCC)CCC1)c1c(cc(cc1)F)F
• Canonical SMILES: CCOC(=O)C1CCCN(C1)Cc1nc(oc1C)c1ccc(cc1F)F
• InChI: InChI=1S/C19H22F2N2O3/c1-3-25-19(24)13-5-4-8-23(10-13)11-17-12(2)26-18(22-17)15-7-6-14(20)9-16(15)21/h6-7,9,13H,3-5,8,10-11H2,1-2H3
• InChIKey: VIKDGLBNIOQQFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2567047
• LogD (pH = 7.4): 2.8637583
• Log P: 3.1794615
• 摩尔折射率: 103.2176 cm^3
• 极化性: 35.880066 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.65
• LOG S: -4.15
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4