N-[(3-fluoro-4-methylphenyl)methyl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 401966
• 分子式: C17H20FN3O3
• 平均质量: 333.3574032
• 单一同位素质量: 333.14886974
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)NCc1cc(c(cc1)C)F
• Canonical SMILES: O=C(c1noc(c1)CN1CCOCC1)NCc1ccc(c(c1)F)C
• InChI: InChI=1S/C17H20FN3O3/c1-12-2-3-13(8-15(12)18)10-19-17(22)16-9-14(24-20-16)11-21-4-6-23-7-5-21/h2-3,8-9H,4-7,10-11H2,1H3,(H,19,22)
• InChIKey: JDJZEIHUWUPFMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-fluoro-4-methylphenyl)methyl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(3-fluoro-4-methylphenyl)methyl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N-(3-fluoro-4-methylbenzyl)-5-(4-morpholinylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.1837015
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6505783
• LogD (pH = 7.4): 1.8188173
• Log P: 1.8214518
• 摩尔折射率: 88.468 cm^3
• 极化性: 32.78736 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.0
• LOG S: -2.93
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5