5-[(4-hydroxypiperidin-1-yl)methyl]-N-[2-(4-methoxyphenyl)propan-2-yl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 687689
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)NC(c1ccc(cc1)OC)(C)C
• Canonical SMILES: COc1ccc(cc1)C(NC(=O)c1noc(c1)CN1CCC(CC1)O)(C)C
• InChI: InChI=1S/C20H27N3O4/c1-20(2,14-4-6-16(26-3)7-5-14)21-19(25)18-12-17(27-22-18)13-23-10-8-15(24)9-11-23/h4-7,12,15,24H,8-11,13H2,1-3H3,(H,21,25)
• InChIKey: RAXJXCQNPJZCKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-[2-(4-methoxyphenyl)propan-2-yl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-[2-(4-methoxyphenyl)propan-2-yl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-[1-(4-methoxyphenyl)-1-methylethyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.464855
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.14281467
• LogD (pH = 7.4): 1.1292775
• Log P: 1.2413689
• 摩尔折射率: 103.3804 cm^3
• 极化性: 39.27417 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: 0.11
• LOG S: -3.33
• 极化表面积: 87.83 Å^2
• 可自由旋转的化学键: 6