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

• ChemBase编号: 843533
• 分子式: C18H18N2O3
• 平均质量: 310.34712
• 单一同位素质量: 310.13174245
• SMILES: c1(onc(c1)CCc1ccccc1)C(=O)NCCc1occc1
• Canonical SMILES: O=C(c1onc(c1)CCc1ccccc1)NCCc1ccco1
• InChI: InChI=1S/C18H18N2O3/c21-18(19-11-10-16-7-4-12-22-16)17-13-15(20-23-17)9-8-14-5-2-1-3-6-14/h1-7,12-13H,8-11H2,(H,19,21)
• InChIKey: SQAFIQFCCVOKKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.4559145
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5870657
• LogD (pH = 7.4): 2.587033
• Log P: 2.587067
• 摩尔折射率: 87.1359 cm^3
• 极化性: 32.427727 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: 3.14
• LOG S: -5.11
• 极化表面积: 68.27 Å^2
• 可自由旋转的化学键: 7