1-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-4-carboxamide

• ChemBase编号: 778651
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: c1(nc(c(o1)C)CN1CCC(C(=O)N)CC1)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)c1nc(c(o1)C)CN1CCC(CC1)C(=O)N
• InChI: InChI=1S/C22H25N3O3/c1-14-19(13-25-11-9-15(10-12-25)21(23)26)24-22(28-14)18-7-8-20(27-2)17-6-4-3-5-16(17)18/h3-8,15H,9-13H2,1-2H3,(H2,23,26)
• InChIKey: DKKPIFDSUAMRFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-4-carboxamide
• 别名: 1-{[2-(4-methoxy-1-naphthyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.02923
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.1437585
• LogD (pH = 7.4): 1.6118729
• Log P: 2.260311
• 摩尔折射率: 118.1567 cm^3
• 极化性: 43.279472 Å^3
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.35
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 5