3-ethyl-4-[3-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazol-2-yl)propanoyl]piperazin-2-one

• ChemBase编号: 504689
• 分子式: C19H21F3N4O3
• 平均质量: 410.3902496
• 单一同位素质量: 410.15657521
• SMILES: N1(C(C(=O)NCC1)CC)C(=O)CCc1nnc(o1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCC1C(=O)NCCN1C(=O)CCc1nnc(o1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H21F3N4O3/c1-2-14-18(28)23-8-9-26(14)17(27)7-6-15-24-25-16(29-15)11-12-4-3-5-13(10-12)19(20,21)22/h3-5,10,14H,2,6-9,11H2,1H3,(H,23,28)
• InChIKey: XBBVEDLQZNELFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-4-[3-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazol-2-yl)propanoyl]piperazin-2-one
• IUPAC传统名: 3-ethyl-4-[3-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazol-2-yl)propanoyl]piperazin-2-one
• 别名: 3-ethyl-4-(3-{5-[3-(trifluoromethyl)benzyl]-1,3,4-oxadiazol-2-yl}propanoyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.227474
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1927539
• LogD (pH = 7.4): 1.1927534
• Log P: 1.192754
• 摩尔折射率: 98.9219 cm^3
• 极化性: 36.319813 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.04
• LOG S: -3.69
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5