N-[2-(furan-2-yl)ethyl]-3-(2-phenylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 769826
• 分子式: C19H20N2O3
• 平均质量: 324.3737
• 单一同位素质量: 324.14739251
• SMILES: c1(cc(no1)CC(c1ccccc1)C)C(=O)NCCc1occc1
• Canonical SMILES: O=C(c1onc(c1)CC(c1ccccc1)C)NCCc1ccco1
• InChI: InChI=1S/C19H20N2O3/c1-14(15-6-3-2-4-7-15)12-16-13-18(24-21-16)19(22)20-10-9-17-8-5-11-23-17/h2-8,11,13-14H,9-10,12H2,1H3,(H,20,22)
• InChIKey: TWOOETXSNXITIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(furan-2-yl)ethyl]-3-(2-phenylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[2-(furan-2-yl)ethyl]-3-(2-phenylpropyl)-1,2-oxazole-5-carboxamide
• 别名: N-[2-(2-furyl)ethyl]-3-(2-phenylpropyl)-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.453745
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8740847
• LogD (pH = 7.4): 2.874052
• Log P: 2.874086
• 摩尔折射率: 91.6845 cm^3
• 极化性: 34.264153 Å^3
• 极化表面积: 68.27 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: 3.54
• LOG S: -5.3
• 极化表面积: 68.27 Å^2
• 可自由旋转的化学键: 7