methyl 1-[5-(2,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]piperidine-4-carboxylate

• ChemBase编号: 484633
• 分子式: C18H18F2N2O5
• 平均质量: 380.3427264
• 单一同位素质量: 380.11837813
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)N1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)C(=O)c1noc(c1)COc1ccc(cc1F)F
• InChI: InChI=1S/C18H18F2N2O5/c1-25-18(24)11-4-6-22(7-5-11)17(23)15-9-13(27-21-15)10-26-16-3-2-12(19)8-14(16)20/h2-3,8-9,11H,4-7,10H2,1H3
• InChIKey: CMRVBSQFTOGOMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[5-(2,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]piperidine-4-carboxylate
• IUPAC传统名: methyl 1-[5-(2,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]piperidine-4-carboxylate
• 别名: methyl 1-({5-[(2,4-difluorophenoxy)methyl]-3-isoxazolyl}carbonyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0128455
• LogD (pH = 7.4): 2.0128455
• Log P: 2.0128455
• 摩尔折射率: 90.5369 cm^3
• 极化性: 33.82296 Å^3
• 极化表面积: 81.87 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: 6
• 质子供体: 0
• Log P: 1.12
• LOG S: -4.41
• 极化表面积: 81.87 Å^2
• 可自由旋转的化学键: 5