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

• ChemBase编号: 668021
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: c1(nc(cs1)CNC(=O)c1noc(c1)c1ccccc1)N1CCCC1
• Canonical SMILES: O=C(c1noc(c1)c1ccccc1)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C18H18N4O2S/c23-17(15-10-16(24-21-15)13-6-2-1-3-7-13)19-11-14-12-25-18(20-14)22-8-4-5-9-22/h1-3,6-7,10,12H,4-5,8-9,11H2,(H,19,23)
• InChIKey: PIMDXXNNPCUNCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.548798
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.027635
• LogD (pH = 7.4): 3.028006
• Log P: 3.0280135
• 摩尔折射率: 96.8585 cm^3
• 极化性: 37.09498 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.84
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5