N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 338957
• 分子式: C19H21N3O3S2
• 平均质量: 403.51834
• 单一同位素质量: 403.10243355
• SMILES: c1(noc(c1)COc1c(SC)cccc1)C(=O)NCCc1nc(c(s1)C)C
• Canonical SMILES: CSc1ccccc1OCc1onc(c1)C(=O)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C19H21N3O3S2/c1-12-13(2)27-18(21-12)8-9-20-19(23)15-10-14(25-22-15)11-24-16-6-4-5-7-17(16)26-3/h4-7,10H,8-9,11H2,1-3H3,(H,20,23)
• InChIKey: HLQPFRJUTRZDFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• 别名: N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-5-{[2-(methylthio)phenoxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.175498
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3824847
• LogD (pH = 7.4): 3.383633
• Log P: 3.383654
• 摩尔折射率: 108.3105 cm^3
• 极化性: 40.773193 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.92
• LOG S: -6.52
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7