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

• ChemBase编号: 438058
• 分子式: C20H21FN2O3
• 平均质量: 356.3907432
• 单一同位素质量: 356.15362076
• SMILES: C1(ON=C(C1)Cc1ccc(cc1)OC)C(=O)NCCc1c(F)cccc1
• Canonical SMILES: COc1ccc(cc1)CC1=NOC(C1)C(=O)NCCc1ccccc1F
• InChI: InChI=1S/C20H21FN2O3/c1-25-17-8-6-14(7-9-17)12-16-13-19(26-23-16)20(24)22-11-10-15-4-2-3-5-18(15)21/h2-9,19H,10-13H2,1H3,(H,22,24)
• InChIKey: JEFGGBFUCMJCJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenyl)ethyl]-3-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[2-(2-fluorophenyl)ethyl]-3-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: N-[2-(2-fluorophenyl)ethyl]-3-(4-methoxybenzyl)-4,5-dihydro-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 14.203989
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3689888
• LogD (pH = 7.4): 3.3712115
• Log P: 3.37124
• 摩尔折射率: 95.957 cm^3
• 极化性: 36.900433 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: 4.02
• LOG S: -4.17
• 极化表面积: 59.92 Å^2
• 可自由旋转的化学键: 6