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

• ChemBase编号: 428308
• 分子式: C19H20F3N5O2
• 平均质量: 407.3896096
• 单一同位素质量: 407.15690957
• SMILES: n1nc(oc1Cc1cc(C(F)(F)F)ccc1)CCC(=O)NCCCn1cncc1
• Canonical SMILES: O=C(CCc1nnc(o1)Cc1cccc(c1)C(F)(F)F)NCCCn1cncc1
• InChI: InChI=1S/C19H20F3N5O2/c20-19(21,22)15-4-1-3-14(11-15)12-18-26-25-17(29-18)6-5-16(28)24-7-2-9-27-10-8-23-13-27/h1,3-4,8,10-11,13H,2,5-7,9,12H2,(H,24,28)
• InChIKey: BMZIIRUXFWSDOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.860006
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5886499
• LogD (pH = 7.4): 1.0528208
• Log P: 1.1214862
• 摩尔折射率: 100.9787 cm^3
• 极化性: 36.653675 Å^3
• 极化表面积: 85.84 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: 6
• 质子供体: 1
• Log P: 0.43
• LOG S: -5.65
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 9