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

• ChemBase编号: 410002
• 分子式: C25H26N2O3
• 平均质量: 402.48554
• 单一同位素质量: 402.1943427
• SMILES: c12c(noc2CCN(C1)C(=O)C1CCOCC1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1)C1CCOCC1
• InChI: InChI=1S/C25H26N2O3/c28-25(20-12-15-29-16-13-20)27-14-11-22-21(17-27)24(26-30-22)23(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-10,20,23H,11-17H2
• InChIKey: ZQAANYFBUBMCKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(diphenylmethyl)-5-(oxane-4-carbonyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 3-(diphenylmethyl)-5-(oxane-4-carbonyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 3-(diphenylmethyl)-5-(tetrahydro-2H-pyran-4-ylcarbonyl)-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): 3.3007758
• LogD (pH = 7.4): 3.3007765
• Log P: 3.3007765
• 摩尔折射率: 116.345 cm^3
• 极化性: 44.26242 Å^3
• 极化表面积: 55.57 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: 1.3
• LOG S: -4.7
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4