5-[2-(methylsulfanyl)phenoxymethyl]-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 472348
• 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)NCc1nc(sc1)C(C)C
• Canonical SMILES: CSc1ccccc1OCc1onc(c1)C(=O)NCc1csc(n1)C(C)C
• InChI: InChI=1S/C19H21N3O3S2/c1-12(2)19-21-13(11-27-19)9-20-18(23)15-8-14(25-22-15)10-24-16-6-4-5-7-17(16)26-3/h4-8,11-12H,9-10H2,1-3H3,(H,20,23)
• InChIKey: WYDGONOUVKWYOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.989277
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7437012
• LogD (pH = 7.4): 3.744285
• Log P: 3.7443027
• 摩尔折射率: 107.7562 cm^3
• 极化性: 40.851017 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: 3.27
• LOG S: -6.14
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6