4-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 704899
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCc1oc(nn1)c1ccccc1
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C17H18N4O2S/c1-10(2)17-19-11(3)14(24-17)15(22)18-9-13-20-21-16(23-13)12-7-5-4-6-8-12/h4-8,10H,9H2,1-3H3,(H,18,22)
• InChIKey: VMQUKKQDMYNHHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-isopropyl-4-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,3-thiazole-5-carboxamide
• 别名: 2-isopropyl-4-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.479548
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.140544
• LogD (pH = 7.4): 2.1406
• Log P: 2.140601
• 摩尔折射率: 103.226 cm^3
• 极化性: 35.00735 Å^3
• 极化表面积: 80.91 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: 5
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.04
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 5