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

• ChemBase编号: 515325
• 分子式: C23H24N2O3
• 平均质量: 376.44826
• 单一同位素质量: 376.17869264
• SMILES: c1(C(=O)N2CC(Cc3ccc(cc3)CO)CC2)c(noc1C)c1ccccc1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)c1c(C)onc1c1ccccc1
• InChI: InChI=1S/C23H24N2O3/c1-16-21(22(24-28-16)20-5-3-2-4-6-20)23(27)25-12-11-19(14-25)13-17-7-9-18(15-26)10-8-17/h2-10,19,26H,11-15H2,1H3
• InChIKey: AEKDNVOTZKJCKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.010259
• 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