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

• ChemBase编号: 382164
• 分子式: C22H24N2O2
• 平均质量: 348.43816
• 单一同位素质量: 348.18377802
• SMILES: c12c(noc1CCN(C2)CCCO)C(c1ccccc1)c1ccccc1
• Canonical SMILES: OCCCN1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H24N2O2/c25-15-7-13-24-14-12-20-19(16-24)22(23-26-20)21(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-6,8-11,21,25H,7,12-16H2
• InChIKey: WHWBAVLAYZBWOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(diphenylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propan-1-ol
• IUPAC传统名: 3-[3-(diphenylmethyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propan-1-ol
• 别名: 3-[3-(diphenylmethyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.933355
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0315517
• LogD (pH = 7.4): 2.668808
• Log P: 3.0227342
• 摩尔折射率: 104.4808 cm^3
• 极化性: 39.64416 Å^3
• 极化表面积: 49.5 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: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -2.99
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 6