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

• ChemBase编号: 394112
• 分子式: C22H24N2O2
• 平均质量: 348.43816
• 单一同位素质量: 348.18377802
• SMILES: n1c(cc(o1)CN1CC(Cc2ccc(cc2)CO)CC1)c1ccccc1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C22H24N2O2/c25-16-18-8-6-17(7-9-18)12-19-10-11-24(14-19)15-21-13-22(23-26-21)20-4-2-1-3-5-20/h1-9,13,19,25H,10-12,14-16H2
• InChIKey: UYOAJIVQMBKNCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.051079
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5691026
• LogD (pH = 7.4): 2.1166873
• Log P: 3.814058
• 摩尔折射率: 104.2089 cm^3
• 极化性: 41.121952 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: 2.5
• LOG S: -2.87
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 6