4-[5-(2-chloro-4-fluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-1-methyl-2-phenylpiperazine

• ChemBase编号: 831234
• 分子式: C22H21ClFN3O3
• 平均质量: 429.8718432
• 单一同位素质量: 429.12554745
• SMILES: c1(C(=O)N2CC(N(CC2)C)c2ccccc2)noc(c1)COc1c(cc(cc1)F)Cl
• Canonical SMILES: CN1CCN(CC1c1ccccc1)C(=O)c1noc(c1)COc1ccc(cc1Cl)F
• InChI: InChI=1S/C22H21ClFN3O3/c1-26-9-10-27(13-20(26)15-5-3-2-4-6-15)22(28)19-12-17(30-25-19)14-29-21-8-7-16(24)11-18(21)23/h2-8,11-12,20H,9-10,13-14H2,1H3
• InChIKey: CYWIWKYWLQBNBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7287395
• LogD (pH = 7.4): 3.8186665
• Log P: 3.8865433
• 摩尔折射率: 112.3072 cm^3
• 极化性: 42.476364 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 3.89
• LOG S: -4.64
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5