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

• ChemBase编号: 589412
• 分子式: C19H24FN3O4
• 平均质量: 377.4099632
• 单一同位素质量: 377.17508448
• SMILES: c1(nc(oc1)COc1ccc(F)cc1)C(=O)NCC(N1CCOCC1)(C)C
• Canonical SMILES: O=C(c1coc(n1)COc1ccc(cc1)F)NCC(N1CCOCC1)(C)C
• InChI: InChI=1S/C19H24FN3O4/c1-19(2,23-7-9-25-10-8-23)13-21-18(24)16-11-27-17(22-16)12-26-15-5-3-14(20)4-6-15/h3-6,11H,7-10,12-13H2,1-2H3,(H,21,24)
• InChIKey: CNUBMNOYRWWSSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 97.1403 cm^3
• 极化性: 37.234615 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
• Acid pKa: 12.194339
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8566926
• LogD (pH = 7.4): 1.627224
• Log P: 1.6552699

Provided by Chembridge

• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 1
• Log P: 2.71
• LOG S: -2.75