1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-(2-methylphenyl)pyrrolidin-3-ol

• ChemBase编号: 359862
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: c1(C(=O)N2CC(c3c(C)cccc3)(CC2)O)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N1CCC(C1)(O)c1ccccc1C)C
• InChI: InChI=1S/C18H22N2O3/c1-4-15-16(13(3)23-19-15)17(21)20-10-9-18(22,11-20)14-8-6-5-7-12(14)2/h5-8,22H,4,9-11H2,1-3H3
• InChIKey: CZSUDRLHKZPKBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-(2-methylphenyl)pyrrolidin-3-ol
• IUPAC传统名: 1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-(2-methylphenyl)pyrrolidin-3-ol
• 别名: 1-[(3-ethyl-5-methylisoxazol-4-yl)carbonyl]-3-(2-methylphenyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.659757
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.087007
• LogD (pH = 7.4): 2.0870137
• Log P: 2.087014
• 摩尔折射率: 89.1422 cm^3
• 极化性: 33.143135 Å^3
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.28
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 3