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

• ChemBase编号: 743097
• 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)CN1CCC(C(=O)OCC)CC1)c1c(cc(cc1)F)F
• Canonical SMILES: CCOC(=O)C1CCN(CC1)Cc1nc(oc1C)c1ccc(cc1F)F
• InChI: InChI=1S/C19H22F2N2O3/c1-3-25-19(24)13-6-8-23(9-7-13)11-17-12(2)26-18(22-17)15-5-4-14(20)10-16(15)21/h4-5,10,13H,3,6-9,11H2,1-2H3
• InChIKey: ATKSXJDDPVHKTB-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-4-carboxylate
• IUPAC传统名: ethyl 1-{[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1-{[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4784477
• LogD (pH = 7.4): 2.8670983
• Log P: 3.0235538
• 摩尔折射率: 103.3716 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: 2.86
• LOG S: -4.42
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4