1-[(3-fluorophenyl)methyl]-4-[5-(2-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]piperazine

• ChemBase编号: 661561
• 分子式: C23H24FN3O4
• 平均质量: 425.4527632
• 单一同位素质量: 425.17508448
• SMILES: c1(noc(c1)COc1c(OC)cccc1)C(=O)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: COc1ccccc1OCc1onc(c1)C(=O)N1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C23H24FN3O4/c1-29-21-7-2-3-8-22(21)30-16-19-14-20(25-31-19)23(28)27-11-9-26(10-12-27)15-17-5-4-6-18(24)13-17/h2-8,13-14H,9-12,15-16H2,1H3
• InChIKey: KAAXMRYSLODFMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-4-[5-(2-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]piperazine
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-4-[5-(2-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]piperazine
• 别名: 1-(3-fluorobenzyl)-4-({5-[(2-methoxyphenoxy)methyl]-3-isoxazolyl}carbonyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5173066
• LogD (pH = 7.4): 3.0514338
• Log P: 3.0650604
• 摩尔折射率: 114.2954 cm^3
• 极化性: 43.08371 Å^3
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.12
• LOG S: -3.27
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 6