3-phenyl-5-[3-(prop-2-en-1-yloxy)benzoyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine

• ChemBase编号: 351008
• 分子式: C22H20N2O3
• 平均质量: 360.4058
• 单一同位素质量: 360.14739251
• SMILES: c12c(noc2CCN(C1)C(=O)c1cc(OCC=C)ccc1)c1ccccc1
• Canonical SMILES: C=CCOc1cccc(c1)C(=O)N1CCc2c(C1)c(no2)c1ccccc1
• InChI: InChI=1S/C22H20N2O3/c1-2-13-26-18-10-6-9-17(14-18)22(25)24-12-11-20-19(15-24)21(23-27-20)16-7-4-3-5-8-16/h2-10,14H,1,11-13,15H2
• InChIKey: VLAYGDBVVGHBKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-5-[3-(prop-2-en-1-yloxy)benzoyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 3-phenyl-5-[3-(prop-2-en-1-yloxy)benzoyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 5-[3-(allyloxy)benzoyl]-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): 3.698099
• LogD (pH = 7.4): 3.6980991
• Log P: 3.6980991
• 摩尔折射率: 104.672 cm^3
• 极化性: 40.44431 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: 3.92
• LOG S: -4.54
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5