1-(5-methyl-1,2-oxazole-3-carbonyl)-3-phenylpyrrolidin-3-ol

• ChemBase编号: 472658
• 分子式: C15H16N2O3
• 平均质量: 272.29914
• 单一同位素质量: 272.11609238
• SMILES: c1(C(=O)N2CC(CC2)(c2ccccc2)O)noc(c1)C
• Canonical SMILES: Cc1onc(c1)C(=O)N1CCC(C1)(O)c1ccccc1
• InChI: InChI=1S/C15H16N2O3/c1-11-9-13(16-20-11)14(18)17-8-7-15(19,10-17)12-5-3-2-4-6-12/h2-6,9,19H,7-8,10H2,1H3
• InChIKey: DGDVJRRPIWSPKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methyl-1,2-oxazole-3-carbonyl)-3-phenylpyrrolidin-3-ol
• IUPAC传统名: 1-(5-methyl-1,2-oxazole-3-carbonyl)-3-phenylpyrrolidin-3-ol
• 别名: 1-[(5-methyl-3-isoxazolyl)carbonyl]-3-phenyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.649563
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.127537
• LogD (pH = 7.4): 1.1275368
• Log P: 1.127537
• 摩尔折射率: 74.5106 cm^3
• 极化性: 27.794258 Å^3
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.73
• LOG S: -3.78
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 2