2-(2-chloro-4-fluorophenoxymethyl)-N-(2-oxopiperidin-3-yl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 466632
• 分子式: C16H15ClFN3O4
• 平均质量: 367.7594032
• 单一同位素质量: 367.07351188
• SMILES: c1(nc(oc1)COc1c(cc(cc1)F)Cl)C(=O)NC1C(=O)NCCC1
• Canonical SMILES: O=C1NCCCC1NC(=O)c1coc(n1)COc1ccc(cc1Cl)F
• InChI: InChI=1S/C16H15ClFN3O4/c17-10-6-9(18)3-4-13(10)24-8-14-20-12(7-25-14)16(23)21-11-2-1-5-19-15(11)22/h3-4,6-7,11H,1-2,5,8H2,(H,19,22)(H,21,23)
• InChIKey: PHSLGNWZGFKVFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.188004
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2744893
• LogD (pH = 7.4): 1.2744831
• Log P: 1.2744893
• 摩尔折射率: 85.8843 cm^3
• 极化性: 32.77321 Å^3
• 极化表面积: 93.46 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: 2
• Log P: -1.25
• LOG S: -2.12
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 5