N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 371620
• 分子式: C21H18F2N4O2
• 平均质量: 396.3900264
• 单一同位素质量: 396.13978228
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CNC(=O)C1ON=C(C1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CC1=NOC(C1)C(=O)NCc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C21H18F2N4O2/c22-16-5-1-13(2-6-16)9-18-10-19(29-27-18)21(28)24-11-15-12-25-26-20(15)14-3-7-17(23)8-4-14/h1-8,12,19H,9-11H2,(H,24,28)(H,25,26)
• InChIKey: ZCUUVFSMAUXGED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: 3-(4-fluorobenzyl)-N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4,5-dihydro-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.514168
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.7184212
• LogD (pH = 7.4): 3.720186
• Log P: 3.7202115
• 摩尔折射率: 103.4068 cm^3
• 极化性: 39.9584 Å^3
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.87
• LOG S: -4.55
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 6