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

• ChemBase编号: 421902
• 分子式: C21H20F3N3O2
• 平均质量: 403.3976096
• 单一同位素质量: 403.15076156
• SMILES: n1nc(oc1Cc1cc(ccc1)C)CCC(=O)NCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(NCc1cccc(c1)C(F)(F)F)CCc1nnc(o1)Cc1cccc(c1)C
• InChI: InChI=1S/C21H20F3N3O2/c1-14-4-2-5-15(10-14)12-20-27-26-19(29-20)9-8-18(28)25-13-16-6-3-7-17(11-16)21(22,23)24/h2-7,10-11H,8-9,12-13H2,1H3,(H,25,28)
• InChIKey: MXQCOANQQRJCHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.466436
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.392494
• LogD (pH = 7.4): 3.3924937
• Log P: 3.392494
• 摩尔折射率: 103.8266 cm^3
• 极化性: 37.79254 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.57
• LOG S: -6.58
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 7