N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 852618
• 分子式: C17H17F3N4O4
• 平均质量: 398.3364896
• 单一同位素质量: 398.1201897
• SMILES: c1(nc(oc1)COc1cc(C(F)(F)F)ccc1)C(=O)NCCN1C(=O)NCC1
• Canonical SMILES: O=C1NCCN1CCNC(=O)c1coc(n1)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H17F3N4O4/c18-17(19,20)11-2-1-3-12(8-11)27-10-14-23-13(9-28-14)15(25)21-4-6-24-7-5-22-16(24)26/h1-3,8-9H,4-7,10H2,(H,21,25)(H,22,26)
• InChIKey: CCKKHLCMMFSCQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide
• 别名: N-[2-(2-oxo-1-imidazolidinyl)ethyl]-2-{[3-(trifluoromethyl)phenoxy]methyl}-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.094087
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.857265
• LogD (pH = 7.4): 0.85725737
• Log P: 0.8572651
• 摩尔折射率: 90.6417 cm^3
• 极化性: 33.503513 Å^3
• 极化表面积: 96.7 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: 5
• 质子供体: 2
• Log P: 1.92
• LOG S: -5.29
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 7