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

• ChemBase编号: 600159
• 分子式: C22H24N2O2
• 平均质量: 348.43816
• 单一同位素质量: 348.18377802
• SMILES: c12c(noc1CCN(C2)CCOC)C(c1ccccc1)c1ccccc1
• Canonical SMILES: COCCN1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H24N2O2/c1-25-15-14-24-13-12-20-19(16-24)22(23-26-20)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,21H,12-16H2,1H3
• InChIKey: SUFOXZHDLLLSQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(diphenylmethyl)-5-(2-methoxyethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 3-(diphenylmethyl)-5-(2-methoxyethyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 3-(diphenylmethyl)-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): 1.8295058
• LogD (pH = 7.4): 3.3619947
• Log P: 3.6059008
• 摩尔折射率: 104.3666 cm^3
• 极化性: 39.71806 Å^3
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.3
• LOG S: -3.55
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 6