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

• ChemBase编号: 690485
• 分子式: C22H20F3N3O2
• 平均质量: 415.4083096
• 单一同位素质量: 415.15076156
• SMILES: n1nc(oc1Cc1cc(C(F)(F)F)ccc1)CCC(=O)NC1c2c(CC1)cccc2
• Canonical SMILES: O=C(NC1CCc2c1cccc2)CCc1nnc(o1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H20F3N3O2/c23-22(24,25)16-6-3-4-14(12-16)13-21-28-27-20(30-21)11-10-19(29)26-18-9-8-15-5-1-2-7-17(15)18/h1-7,12,18H,8-11,13H2,(H,26,29)
• InChIKey: VYJRGAVCUWAXHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 3.423297
• 摩尔折射率: 106.3662 cm^3
• 极化性: 38.977962 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.72894
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4232967
• LogD (pH = 7.4): 3.423297

Provided by Chembridge

• Log P: 2.48
• LOG S: -6.93
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1