5-(2-chloro-4-fluorophenoxymethyl)-N-[3-(1H-pyrazol-1-yl)propyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 467960
• 分子式: C17H16ClFN4O3
• 平均质量: 378.7853432
• 单一同位素质量: 378.08949629
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)Cl)C(=O)NCCCn1nccc1
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)NCCCn1cccn1
• InChI: InChI=1S/C17H16ClFN4O3/c18-14-9-12(19)3-4-16(14)25-11-13-10-15(22-26-13)17(24)20-5-1-7-23-8-2-6-21-23/h2-4,6,8-10H,1,5,7,11H2,(H,20,24)
• InChIKey: QZKKTYORCAAABF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloro-4-fluorophenoxymethyl)-N-[3-(1H-pyrazol-1-yl)propyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2-chloro-4-fluorophenoxymethyl)-N-[3-(pyrazol-1-yl)propyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2-chloro-4-fluorophenoxy)methyl]-N-[3-(1H-pyrazol-1-yl)propyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.179798
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.320912
• LogD (pH = 7.4): 2.3210402
• Log P: 2.3210483
• 摩尔折射率: 104.9354 cm^3
• 极化性: 34.930225 Å^3
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.77
• LOG S: -5.78
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 8