N-(3-cyclopentylpropyl)-3-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazol-2-yl)propanamide

• ChemBase编号: 448929
• 分子式: C21H26F3N3O2
• 平均质量: 409.4452496
• 单一同位素质量: 409.19771175
• SMILES: n1nc(oc1Cc1cc(C(F)(F)F)ccc1)CCC(=O)NCCCC1CCCC1
• Canonical SMILES: O=C(CCc1nnc(o1)Cc1cccc(c1)C(F)(F)F)NCCCC1CCCC1
• InChI: InChI=1S/C21H26F3N3O2/c22-21(23,24)17-9-3-7-16(13-17)14-20-27-26-19(29-20)11-10-18(28)25-12-4-8-15-5-1-2-6-15/h3,7,9,13,15H,1-2,4-6,8,10-12,14H2,(H,25,28)
• InChIKey: MBLUYXIZQMGFRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyclopentylpropyl)-3-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazol-2-yl)propanamide
• IUPAC传统名: N-(3-cyclopentylpropyl)-3-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazol-2-yl)propanamide
• 别名: N-(3-cyclopentylpropyl)-3-{5-[3-(trifluoromethyl)benzyl]-1,3,4-oxadiazol-2-yl}propanamide

理论计算性质

JChem

• Acid pKa: 15.193132
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6354976
• LogD (pH = 7.4): 3.6354978
• Log P: 3.6354978
• 摩尔折射率: 104.5958 cm^3
• 极化性: 38.622818 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.19
• LOG S: -6.91
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 9