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

• ChemBase编号: 489177
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c12c(noc2CCN(C1)C(=O)CN1C(=O)CCCCC1)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccccc1)CN1CCCCCC1=O
• InChI: InChI=1S/C20H23N3O3/c24-18-9-5-2-6-11-22(18)14-19(25)23-12-10-17-16(13-23)20(21-26-17)15-7-3-1-4-8-15/h1,3-4,7-8H,2,5-6,9-14H2
• InChIKey: LGKZWXZQBFMGTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-oxo-2-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}ethyl)azepan-2-one
• IUPAC传统名: 1-(2-oxo-2-{3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}ethyl)azepan-2-one
• 别名: 1-[2-oxo-2-(3-phenyl-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl)ethyl]azepan-2-one

理论计算性质

JChem

• Acid pKa: 19.426292
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.504879
• LogD (pH = 7.4): 1.5048792
• Log P: 1.5048792
• 摩尔折射率: 98.1731 cm^3
• 极化性: 38.472748 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.79
• LOG S: -3.31
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3