4-{[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl}-5-(hydroxymethyl)-2-methylpyridin-3-ol

• ChemBase编号: 540754
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: c1(C2N(Cc3c(c(ncc3CO)C)O)CCC2)c(onc1C)C
• Canonical SMILES: OCc1cnc(c(c1CN1CCCC1c1c(C)onc1C)O)C
• InChI: InChI=1S/C17H23N3O3/c1-10-16(12(3)23-19-10)15-5-4-6-20(15)8-14-13(9-21)7-18-11(2)17(14)22/h7,15,21-22H,4-6,8-9H2,1-3H3
• InChIKey: YTQVSVVKXFVKJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl}-5-(hydroxymethyl)-2-methylpyridin-3-ol
• IUPAC传统名: 4-{[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl}-5-(hydroxymethyl)-2-methylpyridin-3-ol
• 别名: 4-{[2-(3,5-dimethylisoxazol-4-yl)pyrrolidin-1-yl]methyl}-5-(hydroxymethyl)-2-methylpyridin-3-ol

理论计算性质

JChem

• Acid pKa: 8.093907
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.207114
• LogD (pH = 7.4): -0.47473893
• Log P: -0.08893399
• 摩尔折射率: 88.8391 cm^3
• 极化性: 33.37687 Å^3
• 极化表面积: 82.62 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: 6
• 质子供体: 2
• Log P: 0.27
• LOG S: -0.74
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 4