4-[3-(diphenylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-methylpyrimidine

• ChemBase编号: 623200
• 分子式: C24H22N4O
• 平均质量: 382.45768
• 单一同位素质量: 382.17936134
• SMILES: c12c(noc1CCN(C2)c1nc(ncc1)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: Cc1nccc(n1)N1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H22N4O/c1-17-25-14-12-22(26-17)28-15-13-21-20(16-28)24(27-29-21)23(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-12,14,23H,13,15-16H2,1H3
• InChIKey: FHTGZZDNGFKPST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1521845
• LogD (pH = 7.4): 4.9479685
• Log P: 4.979475
• 摩尔折射率: 115.4238 cm^3
• 极化性: 42.674614 Å^3
• 极化表面积: 55.05 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: 4
• 质子供体: 0
• Log P: 3.67
• LOG S: -5.12
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 4