5-(3-acetylphenoxymethyl)-N-(1-benzylpiperidin-4-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 317759
• 分子式: C25H27N3O4
• 平均质量: 433.49958
• 单一同位素质量: 433.20015636
• SMILES: c1(noc(c1)COc1cc(C(=O)C)ccc1)C(=O)NC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(c1noc(c1)COc1cccc(c1)C(=O)C)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C25H27N3O4/c1-18(29)20-8-5-9-22(14-20)31-17-23-15-24(27-32-23)25(30)26-21-10-12-28(13-11-21)16-19-6-3-2-4-7-19/h2-9,14-15,21H,10-13,16-17H2,1H3,(H,26,30)
• InChIKey: AOMTWWHFNXCLBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-acetylphenoxymethyl)-N-(1-benzylpiperidin-4-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(3-acetylphenoxymethyl)-N-(1-benzylpiperidin-4-yl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(3-acetylphenoxy)methyl]-N-(1-benzyl-4-piperidinyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.300667
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.27233663
• LogD (pH = 7.4): 1.4807987
• Log P: 2.5936875
• 摩尔折射率: 122.5229 cm^3
• 极化性: 46.440296 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.64
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 8