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

• ChemBase编号: 593008
• 分子式: C16H17N3O3
• 平均质量: 299.32448
• 单一同位素质量: 299.12699142
• SMILES: C1(ON=C(C1)CCc1ccccc1)C(=O)NCc1nocc1
• Canonical SMILES: O=C(C1ON=C(C1)CCc1ccccc1)NCc1nocc1
• InChI: InChI=1S/C16H17N3O3/c20-16(17-11-14-8-9-21-18-14)15-10-13(19-22-15)7-6-12-4-2-1-3-5-12/h1-5,8-9,15H,6-7,10-11H2,(H,17,20)
• InChIKey: QXSPVFRTGXACOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.559716
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9851971
• LogD (pH = 7.4): 1.9880942
• Log P: 1.988134
• 摩尔折射率: 80.0432 cm^3
• 极化性: 30.645683 Å^3
• 极化表面积: 76.72 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: 5
• 质子供体: 1
• Log P: 2.06
• LOG S: -2.99
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 6