2-(1-ethylpiperidin-4-yl)-1-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}ethan-1-one

• ChemBase编号: 675664
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c12c(noc2CCN(C1)C(=O)CC1CCN(CC1)CC)c1ccccc1
• Canonical SMILES: CCN1CCC(CC1)CC(=O)N1CCc2c(C1)c(no2)c1ccccc1
• InChI: InChI=1S/C21H27N3O2/c1-2-23-11-8-16(9-12-23)14-20(25)24-13-10-19-18(15-24)21(22-26-19)17-6-4-3-5-7-17/h3-7,16H,2,8-15H2,1H3
• InChIKey: ISZHYXIINABSDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethylpiperidin-4-yl)-1-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}ethan-1-one
• IUPAC传统名: 2-(1-ethylpiperidin-4-yl)-1-{3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}ethanone
• 别名: 5-[(1-ethylpiperidin-4-yl)acetyl]-3-phenyl-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9220265
• LogD (pH = 7.4): 0.6482292
• Log P: 2.3023815
• 摩尔折射率: 103.4256 cm^3
• 极化性: 40.643406 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.48
• LOG S: -3.9
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4