3,4,4-trimethyl-1-(3-phenyl-1,2-oxazole-5-carbonyl)pyrrolidin-3-ol

• ChemBase编号: 382394
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: c1(C(=O)N2CC(C(C2)(O)C)(C)C)cc(no1)c1ccccc1
• Canonical SMILES: O=C(N1CC(C(C1)(C)C)(C)O)c1onc(c1)c1ccccc1
• InChI: InChI=1S/C17H20N2O3/c1-16(2)10-19(11-17(16,3)21)15(20)14-9-13(18-22-14)12-7-5-4-6-8-12/h4-9,21H,10-11H2,1-3H3
• InChIKey: KFJXCQUQYMIYQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.157322
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.099212
• LogD (pH = 7.4): 2.099212
• Log P: 2.0992122
• 摩尔折射率: 83.2699 cm^3
• 极化性: 32.88474 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: 0.14
• LOG S: -2.82
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 2