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

• ChemBase编号: 635660
• 分子式: C11H15N5O3S
• 平均质量: 297.3335
• 单一同位素质量: 297.08956037
• SMILES: c1(c(nc(s1)N)CC)C(=O)NCCOc1nonc1C
• Canonical SMILES: CCc1nc(sc1C(=O)NCCOc1nonc1C)N
• InChI: InChI=1S/C11H15N5O3S/c1-3-7-8(20-11(12)14-7)9(17)13-4-5-18-10-6(2)15-19-16-10/h3-5H2,1-2H3,(H2,12,14)(H,13,17)
• InChIKey: CXIBBAAIKYWAAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.3308
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.48263627
• LogD (pH = 7.4): 0.48472035
• Log P: 0.48474702
• 摩尔折射率: 74.2455 cm^3
• 极化性: 26.767199 Å^3
• 极化表面积: 116.16 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: 2
• Log P: 0.4
• LOG S: -1.71
• 极化表面积: 116.16 Å^2
• 可自由旋转的化学键: 6