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

• ChemBase编号: 579683
• 分子式: C22H22N2O3
• 平均质量: 362.42168
• 单一同位素质量: 362.16304257
• SMILES: c12c(noc1CCN(C2)C(=O)COC)C(c1ccccc1)c1ccccc1
• Canonical SMILES: COCC(=O)N1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H22N2O3/c1-26-15-20(25)24-13-12-19-18(14-24)22(23-27-19)21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,21H,12-15H2,1H3
• InChIKey: WZQBVWLBPXZMJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.787926
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.705649
• LogD (pH = 7.4): 2.7056491
• Log P: 2.7056491
• 摩尔折射率: 104.0477 cm^3
• 极化性: 39.466305 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.47
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4