N-(1-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrrolidin-3-yl)acetamide

• ChemBase编号: 558999
• 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(NC(=O)C)CC1)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)c1nc(c(o1)C)CN1CCC(C1)NC(=O)C
• InChI: InChI=1S/C22H25N3O3/c1-14-20(13-25-11-10-16(12-25)23-15(2)26)24-22(28-14)19-8-9-21(27-3)18-7-5-4-6-17(18)19/h4-9,16H,10-13H2,1-3H3,(H,23,26)
• InChIKey: VOXIDWZIYQUZGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.444676
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.20718385
• LogD (pH = 7.4): 1.7288107
• Log P: 1.9642075
• 摩尔折射率: 117.9128 cm^3
• 极化性: 43.279472 Å^3
• 极化表面积: 67.6 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: 2.64
• LOG S: -4.22
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5