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

• ChemBase编号: 342124
• 分子式: C18H20ClFN2O4
• 平均质量: 382.8138032
• 单一同位素质量: 382.10956303
• SMILES: c1(C(=O)N2C(COC)CCCC2)nc(oc1)COc1c(cc(cc1)F)Cl
• Canonical SMILES: COCC1CCCCN1C(=O)c1coc(n1)COc1ccc(cc1Cl)F
• InChI: InChI=1S/C18H20ClFN2O4/c1-24-9-13-4-2-3-7-22(13)18(23)15-10-26-17(21-15)11-25-16-6-5-12(20)8-14(16)19/h5-6,8,10,13H,2-4,7,9,11H2,1H3
• InChIKey: UYIIGSINNUWLNL-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]-2-(methoxymethyl)piperidine
• IUPAC传统名: 1-[2-(2-chloro-4-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-2-(methoxymethyl)piperidine
• 别名: 1-({2-[(2-chloro-4-fluorophenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)-2-(methoxymethyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8488526
• LogD (pH = 7.4): 2.8488526
• Log P: 2.8488526
• 摩尔折射率: 93.5469 cm^3
• 极化性: 35.842213 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: 2.55
• LOG S: -3.75
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5