(3-{[1-(5-phenyl-1,2-oxazole-4-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol

• ChemBase编号: 317075
• 分子式: C22H22N2O3
• 平均质量: 362.42168
• 单一同位素质量: 362.16304257
• SMILES: c1(C(=O)N2CC(Cc3cc(CO)ccc3)CC2)c(onc1)c1ccccc1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C(=O)c1cnoc1c1ccccc1
• InChI: InChI=1S/C22H22N2O3/c25-15-18-6-4-5-16(12-18)11-17-9-10-24(14-17)22(26)20-13-23-27-21(20)19-7-2-1-3-8-19/h1-8,12-13,17,25H,9-11,14-15H2
• InChIKey: UWEHOCUAJARIMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{[1-(5-phenyl-1,2-oxazole-4-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• IUPAC传统名: (3-{[1-(5-phenyl-1,2-oxazole-4-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• 别名: [3-({1-[(5-phenylisoxazol-4-yl)carbonyl]pyrrolidin-3-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 15.001338
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.784803
• LogD (pH = 7.4): 2.7848034
• Log P: 2.7848034
• 摩尔折射率: 104.91 cm^3
• 极化性: 40.638767 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: 1.19
• LOG S: -2.86
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 5