3-(diphenylmethyl)-N-(2-methoxyethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 361488
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: C1(=NOC(C1)C(=O)NCCOC)C(c1ccccc1)c1ccccc1
• Canonical SMILES: COCCNC(=O)C1ON=C(C1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C20H22N2O3/c1-24-13-12-21-20(23)18-14-17(22-25-18)19(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,18-19H,12-14H2,1H3,(H,21,23)
• InChIKey: QWRCIFMRIRCSAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(diphenylmethyl)-N-(2-methoxyethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-(diphenylmethyl)-N-(2-methoxyethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: 3-(diphenylmethyl)-N-(2-methoxyethyl)-4,5-dihydro-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 14.309163
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9976385
• LogD (pH = 7.4): 3.002823
• Log P: 3.0028896
• 摩尔折射率: 95.6228 cm^3
• 极化性: 37.240456 Å^3
• 极化表面积: 59.92 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: 1
• Log P: 3.51
• LOG S: -3.62
• 极化表面积: 59.92 Å^2
• 可自由旋转的化学键: 6