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

• ChemBase编号: 732785
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: c1(noc(c1)C(C)C)C(=O)N(Cc1ccc(cc1)OC)CC
• Canonical SMILES: CCN(C(=O)c1noc(c1)C(C)C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C17H22N2O3/c1-5-19(11-13-6-8-14(21-4)9-7-13)17(20)15-10-16(12(2)3)22-18-15/h6-10,12H,5,11H2,1-4H3
• InChIKey: JFZGKIWITLYGDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0323002
• LogD (pH = 7.4): 3.0323002
• Log P: 3.0323002
• 摩尔折射率: 85.9695 cm^3
• 极化性: 32.241905 Å^3
• 极化表面积: 55.57 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: 2.94
• LOG S: -3.91
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6