4-[5-(2,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]piperazine-1-carbaldehyde

• ChemBase编号: 557338
• 分子式: C16H15F2N3O4
• 平均质量: 351.3048064
• 单一同位素质量: 351.10306242
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)N1CCN(C=O)CC1
• Canonical SMILES: O=CN1CCN(CC1)C(=O)c1noc(c1)COc1ccc(cc1F)F
• InChI: InChI=1S/C16H15F2N3O4/c17-11-1-2-15(13(18)7-11)24-9-12-8-14(19-25-12)16(23)21-5-3-20(10-22)4-6-21/h1-2,7-8,10H,3-6,9H2
• InChIKey: DKFALBVTFBOJPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(2,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]piperazine-1-carbaldehyde
• IUPAC传统名: 4-[5-(2,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]piperazine-1-carbaldehyde
• 别名: 4-({5-[(2,4-difluorophenoxy)methyl]-3-isoxazolyl}carbonyl)-1-piperazinecarbaldehyde

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.81915593
• LogD (pH = 7.4): 0.81915605
• Log P: 0.81915605
• 摩尔折射率: 83.2167 cm^3
• 极化性: 30.606392 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.59
• LOG S: -2.34
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 4