5-(2,4-difluorophenoxymethyl)-N-[3-(morpholin-4-yl)propyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 680121
• 分子式: C18H21F2N3O4
• 平均质量: 381.3738464
• 单一同位素质量: 381.15001261
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)NCCCN1CCOCC1
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1onc(c1)C(=O)NCCCN1CCOCC1
• InChI: InChI=1S/C18H21F2N3O4/c19-13-2-3-17(15(20)10-13)26-12-14-11-16(22-27-14)18(24)21-4-1-5-23-6-8-25-9-7-23/h2-3,10-11H,1,4-9,12H2,(H,21,24)
• InChIKey: TWPAEVVTFDJDBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,4-difluorophenoxymethyl)-N-[3-(morpholin-4-yl)propyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,4-difluorophenoxymethyl)-N-[3-(morpholin-4-yl)propyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,4-difluorophenoxy)methyl]-N-[3-(4-morpholinyl)propyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.179942
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.06488194
• LogD (pH = 7.4): 1.3225919
• Log P: 1.4302685
• 摩尔折射率: 94.4482 cm^3
• 极化性: 35.18676 Å^3
• 极化表面积: 76.83 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: 6
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.45
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 8