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

• ChemBase编号: 726170
• 分子式: C21H22N2O
• 平均质量: 318.41218
• 单一同位素质量: 318.17321333
• SMILES: c12c(noc1CCN(C2)CC)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CCN1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H22N2O/c1-2-23-14-13-19-18(15-23)21(22-24-19)20(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,20H,2,13-15H2,1H3
• InChIKey: PRGDSWOXOOQHKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(diphenylmethyl)-5-ethyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 3-(diphenylmethyl)-5-ethyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 3-(diphenylmethyl)-5-ethyl-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9802966
• LogD (pH = 7.4): 3.6331046
• Log P: 4.0096846
• 摩尔折射率: 98.0717 cm^3
• 极化性: 37.203117 Å^3
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.59
• LOG S: -4.01
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 3