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

• ChemBase编号: 338285
• 分子式: C17H17FN2O2S
• 平均质量: 332.3924832
• 单一同位素质量: 332.09947701
• SMILES: C1(C(=O)N(Cc2sccc2)C)ON=C(C1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CC1=NOC(C1)C(=O)N(Cc1cccs1)C
• InChI: InChI=1S/C17H17FN2O2S/c1-20(11-15-6-3-7-23-15)17(21)16-10-14(19-22-16)9-12-4-2-5-13(18)8-12/h2-8,16H,9-11H2,1H3
• InChIKey: SIXNSBDRZKFIKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.36309
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.374781
• LogD (pH = 7.4): 3.376782
• Log P: 3.3768075
• 摩尔折射率: 86.5254 cm^3
• 极化性: 33.06797 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: -3.36
• 极化表面积: 41.9 Å^2
• 可自由旋转的化学键: 5