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

• ChemBase编号: 329281
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: N1=C(CC(O1)CNC(=O)COc1ccc(cc1)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CC1=NOC(C1)CNC(=O)COc1ccc(cc1)C
• InChI: InChI=1S/C21H24N2O4/c1-15-3-7-19(8-4-15)26-14-21(24)22-13-20-12-17(23-27-20)11-16-5-9-18(25-2)10-6-16/h3-10,20H,11-14H2,1-2H3,(H,22,24)
• InChIKey: PKPVMCJHKARGTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.904775
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2161741
• LogD (pH = 7.4): 3.2206283
• Log P: 3.2206855
• 摩尔折射率: 101.8913 cm^3
• 极化性: 39.672234 Å^3
• 极化表面积: 69.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.44
• LOG S: -4.02
• 极化表面积: 69.15 Å^2
• 可自由旋转的化学键: 7