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

• ChemBase编号: 428953
• 分子式: C18H20F3N3O3
• 平均质量: 383.3649096
• 单一同位素质量: 383.14567618
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)NCCc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(c1noc(c1)CN1CCOCC1)NCCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H20F3N3O3/c19-18(20,21)15-4-2-1-3-13(15)5-6-22-17(25)16-11-14(27-23-16)12-24-7-9-26-10-8-24/h1-4,11H,5-10,12H2,(H,22,25)
• InChIKey: FPLPJFXELFGDEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.2129965
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1609306
• LogD (pH = 7.4): 2.3292034
• Log P: 2.3318381
• 摩尔折射率: 93.9391 cm^3
• 极化性: 34.329525 Å^3
• 极化表面积: 67.6 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: 1
• Log P: 2.37
• LOG S: -3.56
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6