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

• ChemBase编号: 483115
• 分子式: C21H23FN2O3
• 平均质量: 370.4173232
• 单一同位素质量: 370.16927083
• SMILES: C(=O)(C1ON=C(C1)Cc1ccc(F)cc1)N(C(c1ccc(cc1)OC)C)C
• Canonical SMILES: COc1ccc(cc1)C(N(C(=O)C1ON=C(C1)Cc1ccc(cc1)F)C)C
• InChI: InChI=1S/C21H23FN2O3/c1-14(16-6-10-19(26-3)11-7-16)24(2)21(25)20-13-18(23-27-20)12-15-4-8-17(22)9-5-15/h4-11,14,20H,12-13H2,1-3H3
• InChIKey: OUMRCAXUYNKUAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.344305
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7206652
• LogD (pH = 7.4): 3.7228024
• Log P: 3.7228298
• 摩尔折射率: 100.5175 cm^3
• 极化性: 38.734356 Å^3
• 极化表面积: 51.13 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: 0
• Log P: 4.43
• LOG S: -3.12
• 极化表面积: 51.13 Å^2
• 可自由旋转的化学键: 5