5-(2-methoxyethyl)-3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine

• ChemBase编号: 421525
• 分子式: C21H22N2O2
• 平均质量: 334.41158
• 单一同位素质量: 334.16812795
• SMILES: c12c(noc1CCN(C2)CCOC)c1ccc(cc1)c1ccccc1
• Canonical SMILES: COCCN1CCc2c(C1)c(no2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C21H22N2O2/c1-24-14-13-23-12-11-20-19(15-23)21(22-25-20)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-10H,11-15H2,1H3
• InChIKey: ICVYBAQYEJHMMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methoxyethyl)-3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 5-(2-methoxyethyl)-3-(4-phenylphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 3-biphenyl-4-yl-5-(2-methoxyethyl)-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): 1.2991515
• LogD (pH = 7.4): 3.0444243
• Log P: 3.6437018
• 摩尔折射率: 100.2841 cm^3
• 极化性: 40.760586 Å^3
• 极化表面积: 38.5 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: 2.99
• LOG S: -3.18
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5