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

• ChemBase编号: 841169
• 分子式: C15H20N4O3S
• 平均质量: 336.4093
• 单一同位素质量: 336.12561152
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCc1nc(on1)C1OCCC1
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)NCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C15H20N4O3S/c1-8(2)15-17-9(3)12(23-15)13(20)16-7-11-18-14(22-19-11)10-5-4-6-21-10/h8,10H,4-7H2,1-3H3,(H,16,20)
• InChIKey: NXTMLQLJFRNQNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.475852
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8834152
• LogD (pH = 7.4): 1.8834718
• Log P: 1.8834728
• 摩尔折射率: 86.179 cm^3
• 极化性: 32.17487 Å^3
• 极化表面积: 90.14 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: 6
• 质子供体: 1
• Log P: 0.45
• LOG S: -2.04
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 5