3-(2-phenylpropyl)-N-[2-(1,3-thiazol-4-yl)ethyl]-1,2-oxazole-5-carboxamide

• ChemBase编号: 683125
• 分子式: C18H19N3O2S
• 平均质量: 341.42736
• 单一同位素质量: 341.11979786
• SMILES: c1(cc(no1)CC(c1ccccc1)C)C(=O)NCCc1ncsc1
• Canonical SMILES: O=C(c1onc(c1)CC(c1ccccc1)C)NCCc1cscn1
• InChI: InChI=1S/C18H19N3O2S/c1-13(14-5-3-2-4-6-14)9-16-10-17(23-21-16)18(22)19-8-7-15-11-24-12-20-15/h2-6,10-13H,7-9H2,1H3,(H,19,22)
• InChIKey: BCDHNVUNERQGSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.453906
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.730867
• LogD (pH = 7.4): 2.7311194
• Log P: 2.731157
• 摩尔折射率: 93.8138 cm^3
• 极化性: 35.189438 Å^3
• 极化表面积: 68.02 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: 2.93
• LOG S: -5.47
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 7