5-(morpholin-4-ylmethyl)-N-{[3-(trifluoromethoxy)phenyl]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 474306
• 分子式: C17H18F3N3O4
• 平均质量: 385.3377296
• 单一同位素质量: 385.12494073
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)NCc1cc(OC(F)(F)F)ccc1
• Canonical SMILES: O=C(c1noc(c1)CN1CCOCC1)NCc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C17H18F3N3O4/c18-17(19,20)26-13-3-1-2-12(8-13)10-21-16(24)15-9-14(27-22-15)11-23-4-6-25-7-5-23/h1-3,8-9H,4-7,10-11H2,(H,21,24)
• InChIKey: KSSAKGGHXAYOJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(morpholin-4-ylmethyl)-N-{[3-(trifluoromethoxy)phenyl]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(morpholin-4-ylmethyl)-N-{[3-(trifluoromethoxy)phenyl]methyl}-1,2-oxazole-3-carboxamide
• 别名: 5-(4-morpholinylmethyl)-N-[3-(trifluoromethoxy)benzyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.170993
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4255664
• LogD (pH = 7.4): 2.5938053
• Log P: 2.59644
• 摩尔折射率: 86.2807 cm^3
• 极化性: 33.290905 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: 2.39
• LOG S: -3.24
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 6