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

• ChemBase编号: 468328
• 分子式: C18H20ClFN2O4
• 平均质量: 382.8138032
• 单一同位素质量: 382.10956303
• SMILES: c1(nc(oc1)COc1c(cc(cc1)F)Cl)C(=O)N1CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)C(=O)c1coc(n1)COc1ccc(cc1Cl)F
• InChI: InChI=1S/C18H20ClFN2O4/c1-24-9-12-3-2-6-22(8-12)18(23)15-10-26-17(21-15)11-25-16-5-4-13(20)7-14(16)19/h4-5,7,10,12H,2-3,6,8-9,11H2,1H3
• InChIKey: DJUCBYWZNVRHOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-chloro-4-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-3-(methoxymethyl)piperidine
• IUPAC传统名: 1-[2-(2-chloro-4-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-3-(methoxymethyl)piperidine
• 别名: 1-({2-[(2-chloro-4-fluorophenoxy)methyl]-1,3-oxazol-4-yl}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): 2.4490385
• LogD (pH = 7.4): 2.4490385
• Log P: 2.4490385
• 摩尔折射率: 93.8859 cm^3
• 极化性: 35.842236 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: 1.49
• LOG S: -4.25
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5