N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 432270
• 分子式: C20H18F4N2O3
• 平均质量: 410.3621328
• 单一同位素质量: 410.12535533
• SMILES: C1(ON=C(C1)Cc1cc(OC)ccc1)C(=O)NCc1c(cc(C(F)(F)F)cc1)F
• Canonical SMILES: COc1cccc(c1)CC1=NOC(C1)C(=O)NCc1ccc(cc1F)C(F)(F)F
• InChI: InChI=1S/C20H18F4N2O3/c1-28-16-4-2-3-12(8-16)7-15-10-18(29-26-15)19(27)25-11-13-5-6-14(9-17(13)21)20(22,23)24/h2-6,8-9,18H,7,10-11H2,1H3,(H,25,27)
• InChIKey: KCICCJKCJBSZGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: N-[2-fluoro-4-(trifluoromethyl)benzyl]-3-(3-methoxybenzyl)-4,5-dihydro-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.541714
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9590707
• LogD (pH = 7.4): 3.9603825
• Log P: 3.9604273
• 摩尔折射率: 97.1757 cm^3
• 极化性: 36.269173 Å^3
• 极化表面积: 59.92 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: 1
• Log P: 4.58
• LOG S: -5.07
• 极化表面积: 59.92 Å^2
• 可自由旋转的化学键: 5