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

• ChemBase编号: 746602
• 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)CCO)C(c1ccccc1)c1ccccc1
• Canonical SMILES: OCCC(=O)N1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H22N2O3/c25-14-12-20(26)24-13-11-19-18(15-24)22(23-27-19)21(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,21,25H,11-15H2
• InChIKey: YZXIMQGKFIROHX-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]-3-hydroxypropan-1-one
• IUPAC传统名: 1-[3-(diphenylmethyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3-hydroxypropan-1-one
• 别名: 3-[3-(diphenylmethyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-3-oxopropan-1-ol

理论计算性质

JChem

• Acid pKa: 15.771102
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.299535
• LogD (pH = 7.4): 2.2995355
• Log P: 2.2995355
• 摩尔折射率: 103.9959 cm^3
• 极化性: 39.393795 Å^3
• 极化表面积: 66.57 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: 1
• Log P: 2.43
• LOG S: -3.92
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 5