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

• ChemBase编号: 719939
• 分子式: C15H21N3O3
• 平均质量: 291.34554
• 单一同位素质量: 291.15829155
• SMILES: c1(c(c(ncc1CO)C)O)CN(Cc1onc(c1)CC)C
• Canonical SMILES: CCc1noc(c1)CN(Cc1c(CO)cnc(c1O)C)C
• InChI: InChI=1S/C15H21N3O3/c1-4-12-5-13(21-17-12)7-18(3)8-14-11(9-19)6-16-10(2)15(14)20/h5-6,19-20H,4,7-9H2,1-3H3
• InChIKey: ZWMLKHONGMOJHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.241448
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1636293
• LogD (pH = 7.4): 0.3127309
• Log P: 0.33093643
• 摩尔折射率: 80.9826 cm^3
• 极化性: 30.501978 Å^3
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.57
• LOG S: -0.8
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 6