4-[5-(3,4-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-1-[(3-fluorophenyl)methyl]piperazin-2-one

• ChemBase编号: 476742
• 分子式: C24H24FN3O4
• 平均质量: 437.4634632
• 单一同位素质量: 437.17508448
• SMILES: c1(C(=O)N2CC(=O)N(Cc3cc(F)ccc3)CC2)noc(c1)COc1cc(c(cc1)C)C
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1=O)C(=O)c1noc(c1)COc1ccc(c(c1)C)C
• InChI: InChI=1S/C24H24FN3O4/c1-16-6-7-20(10-17(16)2)31-15-21-12-22(26-32-21)24(30)28-9-8-27(23(29)14-28)13-18-4-3-5-19(25)11-18/h3-7,10-12H,8-9,13-15H2,1-2H3
• InChIKey: SZLZRPBPKDEOKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(3,4-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-1-[(3-fluorophenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[5-(3,4-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-1-[(3-fluorophenyl)methyl]piperazin-2-one
• 别名: 4-({5-[(3,4-dimethylphenoxy)methyl]-3-isoxazolyl}carbonyl)-1-(3-fluorobenzyl)-2-piperazinone

理论计算性质

Provided by Chembridge

• Log P: 4.05
• LOG S: -4.43
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0

JChem

• 摩尔折射率: 117.5957 cm^3
• 极化性: 43.793736 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 18.402067
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3493226
• LogD (pH = 7.4): 3.3493226
• Log P: 3.3493226