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

• ChemBase编号: 608729
• 分子式: C18H18N4O3S
• 平均质量: 370.42552
• 单一同位素质量: 370.10996146
• SMILES: c1(nc(sc1)Cc1ccccc1)C(=O)NCc1nc(on1)C1OCCC1
• Canonical SMILES: O=C(c1csc(n1)Cc1ccccc1)NCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C18H18N4O3S/c23-17(13-11-26-16(20-13)9-12-5-2-1-3-6-12)19-10-15-21-18(25-22-15)14-7-4-8-24-14/h1-3,5-6,11,14H,4,7-10H2,(H,19,23)
• InChIKey: IXTLEEKGGIZNOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.167361
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.516746
• LogD (pH = 7.4): 2.5167472
• Log P: 2.5167472
• 摩尔折射率: 96.9519 cm^3
• 极化性: 36.265034 Å^3
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.61
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 6