2-[2-(1-{5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}piperidin-2-yl)ethyl]pyridine

• ChemBase编号: 390789
• 分子式: C24H27N3O3S
• 平均质量: 437.55448
• 单一同位素质量: 437.17731274
• SMILES: c1(C(=O)N2C(CCc3ncccc3)CCCC2)noc(c1)COc1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1OCc1onc(c1)C(=O)N1CCCCC1CCc1ccccn1
• InChI: InChI=1S/C24H27N3O3S/c1-31-23-11-3-2-10-22(23)29-17-20-16-21(26-30-20)24(28)27-15-7-5-9-19(27)13-12-18-8-4-6-14-25-18/h2-4,6,8,10-11,14,16,19H,5,7,9,12-13,15,17H2,1H3
• InChIKey: YNTWWPVZERXGLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1133847
• LogD (pH = 7.4): 4.160102
• Log P: 4.1607337
• 摩尔折射率: 122.9121 cm^3
• 极化性: 47.011456 Å^3
• 极化表面积: 68.46 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: 0
• Log P: 3.15
• LOG S: -6.12
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7