2-(3-fluorophenoxymethyl)-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-1,3-oxazole-4-carboxamide

• ChemBase编号: 667482
• 分子式: C21H26FN3O4
• 平均质量: 403.4472432
• 单一同位素质量: 403.19073455
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)NCC1(N2CCOCC2)CCCC1
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)NCC1(CCCC1)N1CCOCC1
• InChI: InChI=1S/C21H26FN3O4/c22-16-4-3-5-17(12-16)28-14-19-24-18(13-29-19)20(26)23-15-21(6-1-2-7-21)25-8-10-27-11-9-25/h3-5,12-13H,1-2,6-11,14-15H2,(H,23,26)
• InChIKey: OUEGHOKQNLGANY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenoxymethyl)-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(3-fluorophenoxymethyl)-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-1,3-oxazole-4-carboxamide
• 别名: 2-[(3-fluorophenoxy)methyl]-N-{[1-(4-morpholinyl)cyclopentyl]methyl}-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.194069
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0236175
• LogD (pH = 7.4): 2.1596103
• Log P: 2.2365887
• 摩尔折射率: 104.3861 cm^3
• 极化性: 40.179607 Å^3
• 极化表面积: 76.83 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: 6
• 质子供体: 1
• Log P: 3.37
• LOG S: -3.49
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 7