5-(2,6-dimethylphenoxymethyl)-N-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 716818
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: c1(noc(c1)COc1c(cccc1C)C)C(=O)NCC1(CCN(CC1)C)O
• Canonical SMILES: CN1CCC(CC1)(O)CNC(=O)c1noc(c1)COc1c(C)cccc1C
• InChI: InChI=1S/C20H27N3O4/c1-14-5-4-6-15(2)18(14)26-12-16-11-17(22-27-16)19(24)21-13-20(25)7-9-23(3)10-8-20/h4-6,11,25H,7-10,12-13H2,1-3H3,(H,21,24)
• InChIKey: UPZQUXVOZCQUTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-dimethylphenoxymethyl)-N-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,6-dimethylphenoxymethyl)-N-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,6-dimethylphenoxy)methyl]-N-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.143536
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3212615
• LogD (pH = 7.4): 0.42605576
• Log P: 1.5720764
• 摩尔折射率: 103.7718 cm^3
• 极化性: 39.129406 Å^3
• 极化表面积: 87.83 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: 0.76
• LOG S: -2.57
• 极化表面积: 87.83 Å^2
• 可自由旋转的化学键: 6