3-(4-{[3-(4-chlorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}phenyl)prop-2-yn-1-ol

• ChemBase编号: 319732
• 分子式: C22H19ClN2O2
• 平均质量: 378.85146
• 单一同位素质量: 378.11350554
• SMILES: c12c(noc1CCN(C2)Cc1ccc(C#CCO)cc1)c1ccc(cc1)Cl
• Canonical SMILES: OCC#Cc1ccc(cc1)CN1CCc2c(C1)c(no2)c1ccc(cc1)Cl
• InChI: InChI=1S/C22H19ClN2O2/c23-19-9-7-18(8-10-19)22-20-15-25(12-11-21(20)27-24-22)14-17-5-3-16(4-6-17)2-1-13-26/h3-10,26H,11-15H2
• InChIKey: CCHVXROHXRXWAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[3-(4-chlorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}phenyl)prop-2-yn-1-ol
• IUPAC传统名: 3-(4-{[3-(4-chlorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}phenyl)prop-2-yn-1-ol
• 别名: 3-(4-{[3-(4-chlorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]methyl}phenyl)prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.117991
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8505074
• LogD (pH = 7.4): 3.5689785
• Log P: 4.078464
• 摩尔折射率: 105.9696 cm^3
• 极化性: 41.838634 Å^3
• 极化表面积: 49.5 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: 3.64
• LOG S: -4.06
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 5