1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-N-[4-(2-fluorophenoxy)phenyl]piperidine-2-carboxamide

• ChemBase编号: 420693
• 分子式: C25H26FN3O4
• 平均质量: 451.4900432
• 单一同位素质量: 451.19073455
• SMILES: C(=O)(c1c(onc1CC)C)N1C(C(=O)Nc2ccc(Oc3c(F)cccc3)cc2)CCCC1
• Canonical SMILES: CCc1noc(c1C(=O)N1CCCCC1C(=O)Nc1ccc(cc1)Oc1ccccc1F)C
• InChI: InChI=1S/C25H26FN3O4/c1-3-20-23(16(2)33-28-20)25(31)29-15-7-6-9-21(29)24(30)27-17-11-13-18(14-12-17)32-22-10-5-4-8-19(22)26/h4-5,8,10-14,21H,3,6-7,9,15H2,1-2H3,(H,27,30)
• InChIKey: MCFUEEWSZPZKER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-N-[4-(2-fluorophenoxy)phenyl]piperidine-2-carboxamide
• IUPAC传统名: 1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-N-[4-(2-fluorophenoxy)phenyl]piperidine-2-carboxamide
• 别名: 1-[(3-ethyl-5-methyl-4-isoxazolyl)carbonyl]-N-[4-(2-fluorophenoxy)phenyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.644691
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2848406
• LogD (pH = 7.4): 4.2848473
• Log P: 4.2848477
• 摩尔折射率: 123.4463 cm^3
• 极化性: 45.6678 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.63
• LOG S: -5.86
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5