3-(4-methoxyphenyl)-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide

• ChemBase编号: 566298
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: c1(onc(c1)C)CN(C(=O)CC(c1ccc(cc1)OC)c1ccccc1)C
• Canonical SMILES: COc1ccc(cc1)C(c1ccccc1)CC(=O)N(Cc1onc(c1)C)C
• InChI: InChI=1S/C22H24N2O3/c1-16-13-20(27-23-16)15-24(2)22(25)14-21(17-7-5-4-6-8-17)18-9-11-19(26-3)12-10-18/h4-13,21H,14-15H2,1-3H3
• InChIKey: LWGLXIFRJOESTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenyl)-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide
• IUPAC传统名: 3-(4-methoxyphenyl)-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide
• 别名: 3-(4-methoxyphenyl)-N-methyl-N-[(3-methyl-5-isoxazolyl)methyl]-3-phenylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0995095
• LogD (pH = 7.4): 3.0995138
• Log P: 3.099514
• 摩尔折射率: 105.2126 cm^3
• 极化性: 40.186337 Å^3
• 极化表面积: 55.57 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: 0
• Log P: 2.67
• LOG S: -4.27
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6