3-[(3-fluorophenyl)methyl]-N-methyl-N-(thiophen-3-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 775260
• 分子式: C17H17FN2O2S
• 平均质量: 332.3924832
• 单一同位素质量: 332.09947701
• SMILES: C1(C(=O)N(Cc2cscc2)C)ON=C(C1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CC1=NOC(C1)C(=O)N(Cc1cscc1)C
• InChI: InChI=1S/C17H17FN2O2S/c1-20(10-13-5-6-23-11-13)17(21)16-9-15(19-22-16)8-12-3-2-4-14(18)7-12/h2-7,11,16H,8-10H2,1H3
• InChIKey: XMPOPUPLMVQXRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-fluorophenyl)methyl]-N-methyl-N-(thiophen-3-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-[(3-fluorophenyl)methyl]-N-methyl-N-(thiophen-3-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: 3-(3-fluorobenzyl)-N-methyl-N-(3-thienylmethyl)-4,5-dihydro-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 15.369652
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2422655
• LogD (pH = 7.4): 3.2443414
• Log P: 3.244368
• 摩尔折射率: 86.7413 cm^3
• 极化性: 33.065388 Å^3
• 极化表面积: 41.9 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: 3
• 质子供体: 0
• Log P: 3.85
• LOG S: -3.4
• 极化表面积: 41.9 Å^2
• 可自由旋转的化学键: 5