N-(1-carbamoylcyclopentyl)-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 774440
• 分子式: C18H18F3N3O4
• 平均质量: 397.3484296
• 单一同位素质量: 397.12494073
• SMILES: c1(nc(oc1)COc1cc(C(F)(F)F)ccc1)C(=O)NC1(C(=O)N)CCCC1
• Canonical SMILES: NC(=O)C1(CCCC1)NC(=O)c1coc(n1)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H18F3N3O4/c19-18(20,21)11-4-3-5-12(8-11)27-10-14-23-13(9-28-14)15(25)24-17(16(22)26)6-1-2-7-17/h3-5,8-9H,1-2,6-7,10H2,(H2,22,26)(H,24,25)
• InChIKey: VMHGBCCATDZTQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-carbamoylcyclopentyl)-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-(1-carbamoylcyclopentyl)-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide
• 别名: N-[1-(aminocarbonyl)cyclopentyl]-2-{[3-(trifluoromethyl)phenoxy]methyl}-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.407793
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1470103
• LogD (pH = 7.4): 2.1470068
• Log P: 2.1470103
• 摩尔折射率: 91.1068 cm^3
• 极化性: 34.13227 Å^3
• 极化表面积: 107.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.78
• LOG S: -2.76
• 极化表面积: 107.45 Å^2
• 可自由旋转的化学键: 6