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

• ChemBase编号: 844325
• 分子式: C23H22N2O2
• 平均质量: 358.43298
• 单一同位素质量: 358.16812795
• SMILES: c12c(noc1CCN(C2)Cc1ccc(C#CCCO)cc1)c1ccccc1
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN1CCc2c(C1)c(no2)c1ccccc1
• InChI: InChI=1S/C23H22N2O2/c26-15-5-4-6-18-9-11-19(12-10-18)16-25-14-13-22-21(17-25)23(24-27-22)20-7-2-1-3-8-20/h1-3,7-12,26H,5,13-17H2
• InChIKey: OVUYSCBFJLQHDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.596411
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4401351
• LogD (pH = 7.4): 3.1810925
• Log P: 3.7630804
• 摩尔折射率: 105.9198 cm^3
• 极化性: 41.85201 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: 3.22
• LOG S: -4.52
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 6