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

• ChemBase编号: 774311
• 分子式: C22H22N2O3
• 平均质量: 362.42168
• 单一同位素质量: 362.16304257
• SMILES: c12c(noc1CCN(C2)C(=O)CCOC)c1ccc(cc1)c1ccccc1
• Canonical SMILES: COCCC(=O)N1CCc2c(C1)c(no2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C22H22N2O3/c1-26-14-12-21(25)24-13-11-20-19(15-24)22(23-27-20)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-10H,11-15H2,1H3
• InChIKey: ABMBENYFSAJONE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-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-methoxy-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-methoxypropanoyl)-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): 2.9804626
• LogD (pH = 7.4): 2.9804628
• Log P: 2.9804628
• 摩尔折射率: 104.6646 cm^3
• 极化性: 42.30143 Å^3
• 极化表面积: 55.57 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: 2.9
• LOG S: -4.01
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4