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

• ChemBase编号: 646395
• 分子式: C24H24N2O3
• 平均质量: 388.45896
• 单一同位素质量: 388.17869264
• SMILES: c12c(noc2CCN(C1)C(=O)C1OCCC1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1)C1CCCO1
• InChI: InChI=1S/C24H24N2O3/c27-24(21-12-7-15-28-21)26-14-13-20-19(16-26)23(25-29-20)22(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-6,8-11,21-22H,7,12-16H2
• InChIKey: HLZJYXQQOKHNEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(diphenylmethyl)-5-(oxolane-2-carbonyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 3-(diphenylmethyl)-5-(oxolane-2-carbonyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 3-(diphenylmethyl)-5-(tetrahydro-2-furanylcarbonyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 19.903944
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3234026
• LogD (pH = 7.4): 3.323403
• Log P: 3.323403
• 摩尔折射率: 111.334 cm^3
• 极化性: 42.42087 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: 2.58
• LOG S: -3.94
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4