3-benzyl-N-[2-(furan-2-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 604934
• 分子式: C17H18N2O3
• 平均质量: 298.33642
• 单一同位素质量: 298.13174245
• SMILES: C1(ON=C(C1)Cc1ccccc1)C(=O)NCCc1occc1
• Canonical SMILES: O=C(C1ON=C(C1)Cc1ccccc1)NCCc1ccco1
• InChI: InChI=1S/C17H18N2O3/c20-17(18-9-8-15-7-4-10-21-15)16-12-14(19-22-16)11-13-5-2-1-3-6-13/h1-7,10,16H,8-9,11-12H2,(H,18,20)
• InChIKey: ATILMOPYINEJMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-N-[2-(furan-2-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-benzyl-N-[2-(furan-2-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: 3-benzyl-N-[2-(2-furyl)ethyl]-4,5-dihydro-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 14.626321
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2145853
• LogD (pH = 7.4): 2.2177143
• Log P: 2.2177544
• 摩尔折射率: 81.7787 cm^3
• 极化性: 31.5814 Å^3
• 极化表面积: 63.83 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: 1
• Log P: 3.14
• LOG S: -3.25
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 6