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

• ChemBase编号: 369293
• 分子式: C20H22F3N5O2
• 平均质量: 421.4161896
• 单一同位素质量: 421.17255963
• SMILES: c1(n(ccn1)CC)CN(C(=O)CCc1nnc(o1)Cc1cc(C(F)(F)F)ccc1)C
• Canonical SMILES: CCn1ccnc1CN(C(=O)CCc1nnc(o1)Cc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C20H22F3N5O2/c1-3-28-10-9-24-16(28)13-27(2)19(29)8-7-17-25-26-18(30-17)12-14-5-4-6-15(11-14)20(21,22)23/h4-6,9-11H,3,7-8,12-13H2,1-2H3
• InChIKey: NLGJJSCAMNLDCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1035008
• LogD (pH = 7.4): 1.6212618
• Log P: 1.6379291
• 摩尔折射率: 105.6092 cm^3
• 极化性: 38.392498 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.23
• LOG S: -5.39
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 7