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

• ChemBase编号: 735880
• 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)CN1CC(C(=O)N)CCC1)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)c1nc(c(o1)C)CN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C22H25N3O3/c1-14-19(13-25-11-5-6-15(12-25)21(23)26)24-22(28-14)18-9-10-20(27-2)17-8-4-3-7-16(17)18/h3-4,7-10,15H,5-6,11-13H2,1-2H3,(H2,23,26)
• InChIKey: CZMGRLOHKUAUSE-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-3-carboxamide
• IUPAC传统名: 1-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-3-carboxamide
• 别名: 1-{[2-(4-methoxy-1-naphthyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.020796
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.19467804
• LogD (pH = 7.4): 1.5791996
• Log P: 2.4162185
• 摩尔折射率: 118.0027 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: 2.89
• LOG S: -4.43
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 5