1-[5-(2-chloro-4-fluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-2-(1-methyl-1H-imidazol-2-yl)piperidine

• ChemBase编号: 817234
• 分子式: C20H20ClFN4O3
• 平均质量: 418.8492032
• 单一同位素质量: 418.12079642
• SMILES: c1(C(=O)N2C(c3n(ccn3)C)CCCC2)noc(c1)COc1c(cc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)N1CCCCC1c1nccn1C
• InChI: InChI=1S/C20H20ClFN4O3/c1-25-9-7-23-19(25)17-4-2-3-8-26(17)20(27)16-11-14(29-24-16)12-28-18-6-5-13(22)10-15(18)21/h5-7,9-11,17H,2-4,8,12H2,1H3
• InChIKey: ZVAQJLZGAVMXES-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]-2-(1-methyl-1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-[5-(2-chloro-4-fluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-2-(1-methylimidazol-2-yl)piperidine
• 别名: 1-({5-[(2-chloro-4-fluorophenoxy)methyl]-3-isoxazolyl}carbonyl)-2-(1-methyl-1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.713328
• LogD (pH = 7.4): 3.2054563
• Log P: 3.2203517
• 摩尔折射率: 105.6527 cm^3
• 极化性: 39.61805 Å^3
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.82
• LOG S: -5.58
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 5