5-[2-(methylsulfanyl)phenoxymethyl]-N-{spiro[2.5]octan-1-ylmethyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 595352
• 分子式: C21H26N2O3S
• 平均质量: 386.50774
• 单一同位素质量: 386.1664137
• SMILES: c1(noc(c1)COc1c(SC)cccc1)C(=O)NCC1C2(C1)CCCCC2
• Canonical SMILES: CSc1ccccc1OCc1onc(c1)C(=O)NCC1CC21CCCCC2
• InChI: InChI=1S/C21H26N2O3S/c1-27-19-8-4-3-7-18(19)25-14-16-11-17(23-26-16)20(24)22-13-15-12-21(15)9-5-2-6-10-21/h3-4,7-8,11,15H,2,5-6,9-10,12-14H2,1H3,(H,22,24)
• InChIKey: GIOSSMMQXHZMDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(methylsulfanyl)phenoxymethyl]-N-{spiro[2.5]octan-1-ylmethyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[2-(methylsulfanyl)phenoxymethyl]-N-{spiro[2.5]octan-1-ylmethyl}-1,2-oxazole-3-carboxamide
• 别名: 5-{[2-(methylthio)phenoxy]methyl}-N-(spiro[2.5]oct-1-ylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.176935
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1506014
• LogD (pH = 7.4): 4.150595
• Log P: 4.1506014
• 摩尔折射率: 107.7818 cm^3
• 极化性: 41.276043 Å^3
• 极化表面积: 64.36 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: 4
• 质子供体: 1
• Log P: 4.49
• LOG S: -6.69
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6