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

• ChemBase编号: 469616
• 分子式: C16H16N4O3S
• 平均质量: 344.38824
• 单一同位素质量: 344.09431139
• SMILES: c1(nc(sc1)Cc1ccccc1)C(=O)NCCOc1nonc1C
• Canonical SMILES: O=C(c1csc(n1)Cc1ccccc1)NCCOc1nonc1C
• InChI: InChI=1S/C16H16N4O3S/c1-11-16(20-23-19-11)22-8-7-17-15(21)13-10-24-14(18-13)9-12-5-3-2-4-6-12/h2-6,10H,7-9H2,1H3,(H,17,21)
• InChIKey: RTELAQHXGVRVIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.522462
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0083313
• LogD (pH = 7.4): 2.0083325
• Log P: 2.0083325
• 摩尔折射率: 89.8599 cm^3
• 极化性: 33.24253 Å^3
• 极化表面积: 90.14 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: 6
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.28
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 7