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

• ChemBase编号: 470985
• 分子式: C23H26N2O2
• 平均质量: 362.46474
• 单一同位素质量: 362.19942808
• SMILES: c12c(noc1CCN(C2)CCOCC)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CCOCCN1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H26N2O2/c1-2-26-16-15-25-14-13-21-20(17-25)23(24-27-21)22(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,22H,2,13-17H2,1H3
• InChIKey: WIDGMPMUWXMHST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(diphenylmethyl)-5-(2-ethoxyethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 3-(diphenylmethyl)-5-(2-ethoxyethyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 3-(diphenylmethyl)-5-(2-ethoxyethyl)-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): 2.1123855
• LogD (pH = 7.4): 3.6842132
• Log P: 3.962709
• 摩尔折射率: 109.1152 cm^3
• 极化性: 41.562508 Å^3
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.83
• LOG S: -4.11
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 7