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

• ChemBase编号: 389195
• 分子式: C15H21N5O3S
• 平均质量: 351.42394
• 单一同位素质量: 351.13651056
• SMILES: c1(c(nc(s1)NCC)C)C(=O)NCCc1nc(on1)C1OCCC1
• Canonical SMILES: CCNc1nc(c(s1)C(=O)NCCc1noc(n1)C1CCCO1)C
• InChI: InChI=1S/C15H21N5O3S/c1-3-16-15-18-9(2)12(24-15)13(21)17-7-6-11-19-14(23-20-11)10-5-4-8-22-10/h10H,3-8H2,1-2H3,(H,16,18)(H,17,21)
• InChIKey: YFTXWISFJKRSRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.341652
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.27464
• LogD (pH = 7.4): 1.274831
• Log P: 1.2748336
• 摩尔折射率: 91.652 cm^3
• 极化性: 33.411186 Å^3
• 极化表面积: 102.17 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: 2
• Log P: -0.25
• LOG S: -2.86
• 极化表面积: 102.17 Å^2
• 可自由旋转的化学键: 7