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

• ChemBase编号: 404781
• 分子式: C18H19F3N4O4
• 平均质量: 412.3630696
• 单一同位素质量: 412.13583977
• SMILES: C1(=O)N(CCNC(=O)CCc2nnc(o2)Cc2cc(C(F)(F)F)ccc2)CCO1
• Canonical SMILES: O=C(CCc1nnc(o1)Cc1cccc(c1)C(F)(F)F)NCCN1CCOC1=O
• InChI: InChI=1S/C18H19F3N4O4/c19-18(20,21)13-3-1-2-12(10-13)11-16-24-23-15(29-16)5-4-14(26)22-6-7-25-8-9-28-17(25)27/h1-3,10H,4-9,11H2,(H,22,26)
• InChIKey: AQEZUNHADNPJEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.746077
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8479045
• LogD (pH = 7.4): 0.84790456
• Log P: 0.84790456
• 摩尔折射率: 96.1177 cm^3
• 极化性: 35.28582 Å^3
• 极化表面积: 97.56 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: 1
• Log P: 0.37
• LOG S: -4.62
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 8