N-[2-(benzyloxy)ethyl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 743734
• 分子式: C16H20N2O2S
• 平均质量: 304.4072
• 单一同位素质量: 304.12454889
• SMILES: c1(c(nc(s1)C)CC)C(=O)NCCOCc1ccccc1
• Canonical SMILES: CCc1nc(sc1C(=O)NCCOCc1ccccc1)C
• InChI: InChI=1S/C16H20N2O2S/c1-3-14-15(21-12(2)18-14)16(19)17-9-10-20-11-13-7-5-4-6-8-13/h4-8H,3,9-11H2,1-2H3,(H,17,19)
• InChIKey: PYJDAUUIOPNLOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(benzyloxy)ethyl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[2-(benzyloxy)ethyl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide
• 别名: N-[2-(benzyloxy)ethyl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.862447
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.471182
• LogD (pH = 7.4): 2.4712615
• Log P: 2.4712627
• 摩尔折射率: 84.3408 cm^3
• 极化性: 32.130375 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 2.88
• LOG S: -3.88
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 7