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

• ChemBase编号: 327033
• 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(F)cc1)C(=O)NCCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCNC(=O)C1ON=C(C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H21FN2O3/c1-25-18-4-2-3-14(12-18)9-10-22-20(24)19-13-17(23-26-19)11-15-5-7-16(21)8-6-15/h2-8,12,19H,9-11,13H2,1H3,(H,22,24)
• InChIKey: RKUVCFSIVKCJMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.308572
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.369485
• LogD (pH = 7.4): 3.3712177
• Log P: 3.37124
• 摩尔折射率: 95.957 cm^3
• 极化性: 36.90055 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: -4.29
• 极化表面积: 59.92 Å^2
• 可自由旋转的化学键: 6