(5-{[3-(diphenylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}furan-2-yl)methanol

• ChemBase编号: 344062
• 分子式: C25H24N2O3
• 平均质量: 400.46966
• 单一同位素质量: 400.17869264
• SMILES: c12c(noc1CCN(C2)Cc1oc(cc1)CO)C(c1ccccc1)c1ccccc1
• Canonical SMILES: OCc1ccc(o1)CN1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H24N2O3/c28-17-21-12-11-20(29-21)15-27-14-13-23-22(16-27)25(26-30-23)24(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-12,24,28H,13-17H2
• InChIKey: UVQLECFTAAYXNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{[3-(diphenylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}furan-2-yl)methanol
• IUPAC传统名: (5-{[3-(diphenylmethyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}furan-2-yl)methanol
• 别名: (5-{[3-(diphenylmethyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]methyl}-2-furyl)methanol

理论计算性质

JChem

• Acid pKa: 13.726006
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2153153
• LogD (pH = 7.4): 3.4803524
• Log P: 3.5902474
• 摩尔折射率: 117.02 cm^3
• 极化性: 44.245403 Å^3
• 极化表面积: 62.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.61
• 极化表面积: 62.64 Å^2
• 可自由旋转的化学键: 6