1-(furan-2-carbonyl)-4-[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]piperazine

• ChemBase编号: 590851
• 分子式: C20H19F3N4O3
• 平均质量: 420.3850696
• 单一同位素质量: 420.14092515
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN1CCN(C(=O)c2occc2)CC1
• Canonical SMILES: O=C(c1ccco1)N1CCN(CC1)Cc1onc(n1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H19F3N4O3/c21-20(22,23)15-4-1-3-14(11-15)12-17-24-18(30-25-17)13-26-6-8-27(9-7-26)19(28)16-5-2-10-29-16/h1-5,10-11H,6-9,12-13H2
• InChIKey: HTFILZUSHNUACR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-carbonyl)-4-[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]piperazine
• IUPAC传统名: 1-(furan-2-carbonyl)-4-[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]piperazine
• 别名: 1-(2-furoyl)-4-({3-[3-(trifluoromethyl)benzyl]-1,2,4-oxadiazol-5-yl}methyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9625878
• LogD (pH = 7.4): 3.0134008
• Log P: 3.0140886
• 摩尔折射率: 103.2465 cm^3
• 极化性: 37.33429 Å^3
• 极化表面积: 75.61 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: 6
• 质子供体: 0
• Log P: 2.53
• LOG S: -3.58
• 极化表面积: 75.61 Å^2
• 可自由旋转的化学键: 5