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

• ChemBase编号: 537777
• 分子式: C16H17N3O2S
• 平均质量: 315.39008
• 单一同位素质量: 315.1041478
• SMILES: C1(ON=C(C1)CCc1ccccc1)C(=O)NCc1nccs1
• Canonical SMILES: O=C(C1ON=C(C1)CCc1ccccc1)NCc1nccs1
• InChI: InChI=1S/C16H17N3O2S/c20-16(18-11-15-17-8-9-22-15)14-10-13(19-21-14)7-6-12-4-2-1-3-5-12/h1-5,8-9,14H,6-7,10-11H2,(H,18,20)
• InChIKey: TVKKFQDNXNFXMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.444413
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2701964
• LogD (pH = 7.4): 2.2740235
• Log P: 2.274076
• 摩尔折射率: 83.6588 cm^3
• 极化性: 32.4343 Å^3
• 极化表面积: 63.58 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: 2.42
• LOG S: -3.5
• 极化表面积: 63.58 Å^2
• 可自由旋转的化学键: 6