3-(2-phenylpropyl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1,2-oxazole-5-carboxamide

• ChemBase编号: 359695
• 分子式: C21H19N3O2S2
• 平均质量: 409.52446
• 单一同位素质量: 409.09186886
• SMILES: c1(cc(no1)CC(c1ccccc1)C)C(=O)NCc1nc(sc1)c1sccc1
• Canonical SMILES: O=C(c1onc(c1)CC(c1ccccc1)C)NCc1csc(n1)c1cccs1
• InChI: InChI=1S/C21H19N3O2S2/c1-14(15-6-3-2-4-7-15)10-16-11-18(26-24-16)20(25)22-12-17-13-28-21(23-17)19-8-5-9-27-19/h2-9,11,13-14H,10,12H2,1H3,(H,22,25)
• InChIKey: HBQAIUVYPZUOTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.271838
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.296035
• LogD (pH = 7.4): 4.2960105
• Log P: 4.2960625
• 摩尔折射率: 121.1059 cm^3
• 极化性: 42.291958 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: 4.79
• LOG S: -6.82
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 7