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

• ChemBase编号: 754177
• 分子式: C15H18N2O2S
• 平均质量: 290.38062
• 单一同位素质量: 290.10889883
• SMILES: c1(nc(sc1C)C)C(=O)NCCOCc1ccccc1
• Canonical SMILES: Cc1sc(c(n1)C(=O)NCCOCc1ccccc1)C
• InChI: InChI=1S/C15H18N2O2S/c1-11-14(17-12(2)20-11)15(18)16-8-9-19-10-13-6-4-3-5-7-13/h3-7H,8-10H2,1-2H3,(H,16,18)
• InChIKey: QTLCQFYTLOILET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.134657
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5386138
• LogD (pH = 7.4): 2.5386283
• Log P: 2.5386283
• 摩尔折射率: 80.0226 cm^3
• 极化性: 30.293076 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.33
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6