3-(1,2-oxazolidin-2-yl)-1-[3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propan-1-one

• ChemBase编号: 453725
• 分子式: C24H25N3O3
• 平均质量: 403.4736
• 单一同位素质量: 403.18959168
• SMILES: c12c(noc1CCN(C2)C(=O)CCN1OCCC1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccc(cc1)c1ccccc1)CCN1CCCO1
• InChI: InChI=1S/C24H25N3O3/c28-23(12-15-27-13-4-16-29-27)26-14-11-22-21(17-26)24(25-30-22)20-9-7-19(8-10-20)18-5-2-1-3-6-18/h1-3,5-10H,4,11-17H2
• InChIKey: HEMZUNIZTBRUEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,2-oxazolidin-2-yl)-1-[3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propan-1-one
• IUPAC传统名: 3-(1,2-oxazolidin-2-yl)-1-[3-(4-phenylphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propan-1-one
• 别名: 3-(4-biphenylyl)-5-[3-(2-isoxazolidinyl)propanoyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5474539
• LogD (pH = 7.4): 2.547581
• Log P: 2.5475826
• 摩尔折射率: 115.4888 cm^3
• 极化性: 46.777065 Å^3
• 极化表面积: 58.81 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: 3.27
• LOG S: -3.27
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5