N-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 430099
• 分子式: C15H17FN2O3
• 平均质量: 292.3054832
• 单一同位素质量: 292.12232063
• SMILES: c1(C(=O)N(Cc2ccc(F)cc2)CCCOC)nocc1
• Canonical SMILES: COCCCN(C(=O)c1nocc1)Cc1ccc(cc1)F
• InChI: InChI=1S/C15H17FN2O3/c1-20-9-2-8-18(15(19)14-7-10-21-17-14)11-12-3-5-13(16)6-4-12/h3-7,10H,2,8-9,11H2,1H3
• InChIKey: OAHTYKPDRUZZPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-1,2-oxazole-3-carboxamide
• 别名: N-(4-fluorobenzyl)-N-(3-methoxypropyl)isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9017932
• LogD (pH = 7.4): 1.9017932
• Log P: 1.9017932
• 摩尔折射率: 76.7377 cm^3
• 极化性: 28.389584 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 0.35
• LOG S: -2.94
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 7