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

• ChemBase编号: 336736
• 分子式: C20H21FN2O3
• 平均质量: 356.3907432
• 单一同位素质量: 356.15362076
• SMILES: C1(C(=O)N[C@@H](c2ccc(cc2)OC)C)ON=C(C1)Cc1cc(F)ccc1
• Canonical SMILES: COc1ccc(cc1)[C@H](NC(=O)C1ON=C(C1)Cc1cccc(c1)F)C
• InChI: InChI=1S/C20H21FN2O3/c1-13(15-6-8-18(25-2)9-7-15)22-20(24)19-12-17(23-26-19)11-14-4-3-5-16(21)10-14/h3-10,13,19H,11-12H2,1-2H3,(H,22,24)/t13-,19?/m1/s1
• InChIKey: VPJCGSDCXMVOJX-BSOCMFCZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.755518
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4972882
• LogD (pH = 7.4): 3.4991286
• Log P: 3.4991539
• 摩尔折射率: 95.6208 cm^3
• 极化性: 36.89811 Å^3
• 极化表面积: 59.92 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: 1
• Log P: 4.01
• LOG S: -4.29
• 极化表面积: 59.92 Å^2
• 可自由旋转的化学键: 5