(3S)-1-[5-(4-chloro-3,5-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]pyrrolidin-3-ol

• ChemBase编号: 594606
• 分子式: C17H19ClN2O4
• 平均质量: 350.79676
• 单一同位素质量: 350.10333478
• SMILES: c1(C(=O)N2C[C@H](CC2)O)noc(c1)COc1cc(c(c(c1)C)Cl)C
• Canonical SMILES: O[C@H]1CCN(C1)C(=O)c1noc(c1)COc1cc(C)c(c(c1)C)Cl
• InChI: InChI=1S/C17H19ClN2O4/c1-10-5-13(6-11(2)16(10)18)23-9-14-7-15(19-24-14)17(22)20-4-3-12(21)8-20/h5-7,12,21H,3-4,8-9H2,1-2H3/t12-/m0/s1
• InChIKey: LSOILKTULWYQEO-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-[5-(4-chloro-3,5-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]pyrrolidin-3-ol
• IUPAC传统名: (3S)-1-[5-(4-chloro-3,5-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]pyrrolidin-3-ol
• 别名: (3S)-1-({5-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-isoxazolyl}carbonyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.826799
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3974242
• LogD (pH = 7.4): 2.3974242
• Log P: 2.3974242
• 摩尔折射率: 90.6992 cm^3
• 极化性: 34.01238 Å^3
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.21
• LOG S: -4.59
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 4