1-[5-(2-chloro-4-fluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-3-(methoxymethyl)piperidine

• ChemBase编号: 845662
• 分子式: C18H20ClFN2O4
• 平均质量: 382.8138032
• 单一同位素质量: 382.10956303
• SMILES: c1(C(=O)N2CC(COC)CCC2)noc(c1)COc1c(cc(cc1)F)Cl
• Canonical SMILES: COCC1CCCN(C1)C(=O)c1noc(c1)COc1ccc(cc1Cl)F
• InChI: InChI=1S/C18H20ClFN2O4/c1-24-10-12-3-2-6-22(9-12)18(23)16-8-14(26-21-16)11-25-17-5-4-13(20)7-15(17)19/h4-5,7-8,12H,2-3,6,9-11H2,1H3
• InChIKey: HGSSLMNRGBSLDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2-chloro-4-fluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-3-(methoxymethyl)piperidine
• IUPAC传统名: 1-[5-(2-chloro-4-fluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-3-(methoxymethyl)piperidine
• 别名: 1-({5-[(2-chloro-4-fluorophenoxy)methyl]-3-isoxazolyl}carbonyl)-3-(methoxymethyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.718527
• LogD (pH = 7.4): 2.718527
• Log P: 2.718527
• 摩尔折射率: 95.169 cm^3
• 极化性: 35.84632 Å^3
• 极化表面积: 64.8 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: 1.91
• LOG S: -4.8
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5