N-ethyl-1-{[5-methyl-2-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl}pyrrolidine-3-carboxamide

• ChemBase编号: 659859
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: n1c(c(oc1c1cc2c(cc1)cccc2)C)CN1CC(C(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)C1CCN(C1)Cc1nc(oc1C)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C22H25N3O2/c1-3-23-21(26)19-10-11-25(13-19)14-20-15(2)27-22(24-20)18-9-8-16-6-4-5-7-17(16)12-18/h4-9,12,19H,3,10-11,13-14H2,1-2H3,(H,23,26)
• InChIKey: PYYLVUVSEVUKDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-{[5-methyl-2-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl}pyrrolidine-3-carboxamide
• IUPAC传统名: N-ethyl-1-{[5-methyl-2-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl}pyrrolidine-3-carboxamide
• 别名: N-ethyl-1-{[5-methyl-2-(2-naphthyl)-1,3-oxazol-4-yl]methyl}pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.36332
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.14031376
• LogD (pH = 7.4): 1.9128083
• Log P: 2.709805
• 摩尔折射率: 116.5838 cm^3
• 极化性: 42.623524 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.41
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5