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

• ChemBase编号: 705237
• 分子式: C25H21N3O2
• 平均质量: 395.45314
• 单一同位素质量: 395.16337693
• SMILES: c12c(noc2CCN(C1)C(=O)c1ncccc1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(c1ccccn1)N1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H21N3O2/c29-25(21-13-7-8-15-26-21)28-16-14-22-20(17-28)24(27-30-22)23(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-13,15,23H,14,16-17H2
• InChIKey: GBZJHDDEZYGEEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(diphenylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]pyridine
• IUPAC传统名: 2-[3-(diphenylmethyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]pyridine
• 别名: 3-(diphenylmethyl)-5-(2-pyridinylcarbonyl)-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): 3.9021075
• LogD (pH = 7.4): 3.902123
• Log P: 3.902123
• 摩尔折射率: 115.7359 cm^3
• 极化性: 43.577347 Å^3
• 极化表面积: 59.23 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: 3.0
• LOG S: -5.48
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4