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

• ChemBase编号: 614820
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c12c(noc1CCN(C2)C(=O)CCCN1C(=O)CCCC1)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccccc1)CCCN1CCCCC1=O
• InChI: InChI=1S/C21H25N3O3/c25-19-9-4-5-12-23(19)13-6-10-20(26)24-14-11-18-17(15-24)21(22-27-18)16-7-2-1-3-8-16/h1-3,7-8H,4-6,9-15H2
• InChIKey: QLIFANUCHLSYBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5859841
• LogD (pH = 7.4): 1.5859846
• Log P: 1.5859846
• 摩尔折射率: 103.0265 cm^3
• 极化性: 40.313717 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.45
• LOG S: -2.67
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 5