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

• ChemBase编号: 711153
• 分子式: C20H20N2O
• 平均质量: 304.3856
• 单一同位素质量: 304.15756327
• SMILES: c12c(noc1CCN(C2)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CN1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C20H20N2O/c1-22-13-12-18-17(14-22)20(21-23-18)19(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,19H,12-14H2,1H3
• InChIKey: VDRDRJXAJKDRBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(diphenylmethyl)-5-methyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 3-(diphenylmethyl)-5-methyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 3-(diphenylmethyl)-5-methyl-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): 1.8339103
• LogD (pH = 7.4): 3.3894649
• Log P: 3.6528764
• 摩尔折射率: 93.3231 cm^3
• 极化性: 35.35743 Å^3
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.5
• LOG S: -3.4
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 3