3-(4-{3-[(4-fluorophenyl)methyl]-1,2-oxazole-5-carbonyl}piperazin-1-yl)propanamide

• ChemBase编号: 315599
• 分子式: C18H21FN4O3
• 平均质量: 360.3827432
• 单一同位素质量: 360.15976877
• SMILES: c1(C(=O)N2CCN(CCC(=O)N)CC2)cc(no1)Cc1ccc(F)cc1
• Canonical SMILES: O=C(c1onc(c1)Cc1ccc(cc1)F)N1CCN(CC1)CCC(=O)N
• InChI: InChI=1S/C18H21FN4O3/c19-14-3-1-13(2-4-14)11-15-12-16(26-21-15)18(25)23-9-7-22(8-10-23)6-5-17(20)24/h1-4,12H,5-11H2,(H2,20,24)
• InChIKey: COGXGYNDGLDIEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{3-[(4-fluorophenyl)methyl]-1,2-oxazole-5-carbonyl}piperazin-1-yl)propanamide
• IUPAC传统名: 3-(4-{3-[(4-fluorophenyl)methyl]-1,2-oxazole-5-carbonyl}piperazin-1-yl)propanamide
• 别名: 3-(4-{[3-(4-fluorobenzyl)-5-isoxazolyl]carbonyl}-1-piperazinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.510625
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.80338025
• LogD (pH = 7.4): 0.34068152
• Log P: 0.4193697
• 摩尔折射率: 94.4354 cm^3
• 极化性: 35.16512 Å^3
• 极化表面积: 92.67 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: 1.7
• LOG S: -1.78
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 6