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

• ChemBase编号: 455329
• 分子式: C24H20N2O3
• 平均质量: 384.4272
• 单一同位素质量: 384.14739251
• SMILES: c12c(noc2CCN(C(=O)c2cocc2)C1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(c1cocc1)N1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H20N2O3/c27-24(19-12-14-28-16-19)26-13-11-21-20(15-26)23(25-29-21)22(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,12,14,16,22H,11,13,15H2
• InChIKey: JNOVRGLEURDBFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(diphenylmethyl)-5-(furan-3-carbonyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 3-(diphenylmethyl)-5-(furan-3-carbonyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 3-(diphenylmethyl)-5-(3-furoyl)-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): 3.8741903
• LogD (pH = 7.4): 3.8741906
• Log P: 3.8741906
• 摩尔折射率: 110.7782 cm^3
• 极化性: 41.336212 Å^3
• 极化表面积: 59.48 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: 3.28
• LOG S: -4.94
• 极化表面积: 59.48 Å^2
• 可自由旋转的化学键: 4