3-(methoxymethyl)-1-{5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}piperidine

• ChemBase编号: 657329
• 分子式: C19H24N2O4S
• 平均质量: 376.46986
• 单一同位素质量: 376.14567826
• SMILES: c1(C(=O)N2CC(COC)CCC2)noc(c1)COc1c(SC)cccc1
• Canonical SMILES: COCC1CCCN(C1)C(=O)c1noc(c1)COc1ccccc1SC
• InChI: InChI=1S/C19H24N2O4S/c1-23-12-14-6-5-9-21(11-14)19(22)16-10-15(25-20-16)13-24-17-7-3-4-8-18(17)26-2/h3-4,7-8,10,14H,5-6,9,11-13H2,1-2H3
• InChIKey: HFLNLJRRIXBRHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(methoxymethyl)-1-{5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}piperidine
• IUPAC传统名: 3-(methoxymethyl)-1-{5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}piperidine
• 别名: 3-(methoxymethyl)-1-[(5-{[2-(methylthio)phenoxy]methyl}-3-isoxazolyl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5999978
• LogD (pH = 7.4): 2.5999978
• Log P: 2.5999978
• 摩尔折射率: 102.9067 cm^3
• 极化性: 39.036495 Å^3
• 极化表面积: 64.8 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: 5
• 质子供体: 0
• Log P: 1.28
• LOG S: -4.46
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5