N-({3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-4-(4-methoxyphenyl)-4-oxobutanamide

• ChemBase编号: 313364
• 分子式: C22H23FN2O4
• 平均质量: 398.4274232
• 单一同位素质量: 398.16418545
• SMILES: N1=C(CC(O1)CNC(=O)CCC(=O)c1ccc(cc1)OC)Cc1cc(F)ccc1
• Canonical SMILES: COc1ccc(cc1)C(=O)CCC(=O)NCC1ON=C(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C22H23FN2O4/c1-28-19-7-5-16(6-8-19)21(26)9-10-22(27)24-14-20-13-18(25-29-20)12-15-3-2-4-17(23)11-15/h2-8,11,20H,9-10,12-14H2,1H3,(H,24,27)
• InChIKey: KVYJUVDYZMUETG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-4-(4-methoxyphenyl)-4-oxobutanamide
• IUPAC传统名: N-({3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-4-(4-methoxyphenyl)-4-oxobutanamide
• 别名: N-{[3-(3-fluorobenzyl)-4,5-dihydro-5-isoxazolyl]methyl}-4-(4-methoxyphenyl)-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 14.467931
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.910314
• LogD (pH = 7.4): 2.9121408
• Log P: 2.9121642
• 摩尔折射率: 105.8148 cm^3
• 极化性: 40.656376 Å^3
• 极化表面积: 76.99 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.46
• 极化表面积: 76.99 Å^2
• 可自由旋转的化学键: 8