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

• ChemBase编号: 794736
• 分子式: C23H24N2O3
• 平均质量: 376.44826
• 单一同位素质量: 376.17869264
• SMILES: c1(C(=O)N2CC(Cc3cc(CO)ccc3)CC2)c(noc1C)c1ccccc1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C(=O)c1c(C)onc1c1ccccc1
• InChI: InChI=1S/C23H24N2O3/c1-16-21(22(24-28-16)20-8-3-2-4-9-20)23(27)25-11-10-18(14-25)12-17-6-5-7-19(13-17)15-26/h2-9,13,18,26H,10-12,14-15H2,1H3
• InChIKey: LAEPDPYOEFPPQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• IUPAC传统名: (3-{[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• 别名: [3-({1-[(5-methyl-3-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): 3.4502127
• LogD (pH = 7.4): 3.450214
• Log P: 3.450214
• 摩尔折射率: 109.8102 cm^3
• 极化性: 42.399006 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: 1.35
• LOG S: -3.1
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 5