1-cyclohexyl-4-[5-(3,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]piperazin-2-one

• ChemBase编号: 398637
• 分子式: C21H23F2N3O4
• 平均质量: 419.4218264
• 单一同位素质量: 419.16566267
• SMILES: c1(C(=O)N2CC(=O)N(CC2)C2CCCCC2)noc(c1)COc1cc(c(cc1)F)F
• Canonical SMILES: O=C1CN(CCN1C1CCCCC1)C(=O)c1noc(c1)COc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H23F2N3O4/c22-17-7-6-15(10-18(17)23)29-13-16-11-19(24-30-16)21(28)25-8-9-26(20(27)12-25)14-4-2-1-3-5-14/h6-7,10-11,14H,1-5,8-9,12-13H2
• InChIKey: RDSXGNGLHUGCTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.415546
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5399792
• LogD (pH = 7.4): 2.5399792
• Log P: 2.5399792
• 摩尔折射率: 104.1313 cm^3
• 极化性: 38.972862 Å^3
• 极化表面积: 75.88 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: 3.63
• LOG S: -3.94
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5