N-benzyl-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 433134
• 分子式: C19H20N2O2
• 平均质量: 308.3743
• 单一同位素质量: 308.15247789
• SMILES: C1(ON=C(C1)CCc1ccccc1)C(=O)NCc1ccccc1
• Canonical SMILES: O=C(C1ON=C(C1)CCc1ccccc1)NCc1ccccc1
• InChI: InChI=1S/C19H20N2O2/c22-19(20-14-16-9-5-2-6-10-16)18-13-17(21-23-18)12-11-15-7-3-1-4-8-15/h1-10,18H,11-14H2,(H,20,22)
• InChIKey: UOCPWMZPERVAOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.161298
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5261166
• LogD (pH = 7.4): 3.5419116
• Log P: 3.5421166
• 摩尔折射率: 89.1234 cm^3
• 极化性: 34.636097 Å^3
• 极化表面积: 50.69 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: 3
• 质子供体: 1
• Log P: 4.08
• LOG S: -4.08
• 极化表面积: 50.69 Å^2
• 可自由旋转的化学键: 6