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

• ChemBase编号: 662150
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: c1(nc(c(o1)C)CN1[C@H](C(=O)N)CCC1)c1c2c(ccc1)cccc2
• Canonical SMILES: NC(=O)[C@@H]1CCCN1Cc1nc(oc1C)c1cccc2c1cccc2
• InChI: InChI=1S/C20H21N3O2/c1-13-17(12-23-11-5-10-18(23)19(21)24)22-20(25-13)16-9-4-7-14-6-2-3-8-15(14)16/h2-4,6-9,18H,5,10-12H2,1H3,(H2,21,24)/t18-/m0/s1
• InChIKey: OQKDVEYBZVHSPD-SFHVURJKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.807752
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1820452
• LogD (pH = 7.4): 2.3553543
• Log P: 2.4406087
• 摩尔折射率: 106.6825 cm^3
• 极化性: 38.935307 Å^3
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -2.53
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 4