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

• ChemBase编号: 347672
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: c1(C(=O)N(Cc2ccccc2)CC)cc(no1)Cc1ccc(cc1)OC
• Canonical SMILES: CCN(C(=O)c1onc(c1)Cc1ccc(cc1)OC)Cc1ccccc1
• InChI: InChI=1S/C21H22N2O3/c1-3-23(15-17-7-5-4-6-8-17)21(24)20-14-18(22-26-20)13-16-9-11-19(25-2)12-10-16/h4-12,14H,3,13,15H2,1-2H3
• InChIKey: UPVKEMUOQDGHJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4451041
• LogD (pH = 7.4): 3.4451046
• Log P: 3.4451046
• 摩尔折射率: 101.3871 cm^3
• 极化性: 38.13877 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: 3.58
• LOG S: -4.07
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5