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

• ChemBase编号: 770148
• 分子式: C15H19N3O3
• 平均质量: 289.32966
• 单一同位素质量: 289.14264148
• SMILES: n1c(oc(c1CN1[C@H](C(=O)N)CCC1)C)c1oc(cc1)C
• Canonical SMILES: NC(=O)[C@@H]1CCCN1Cc1nc(oc1C)c1ccc(o1)C
• InChI: InChI=1S/C15H19N3O3/c1-9-5-6-13(20-9)15-17-11(10(2)21-15)8-18-7-3-4-12(18)14(16)19/h5-6,12H,3-4,7-8H2,1-2H3,(H2,16,19)/t12-/m0/s1
• InChIKey: KFDPRFPXUUMYRQ-LBPRGKRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.228379
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.20819741
• LogD (pH = 7.4): 0.67266744
• Log P: 0.7109398
• 摩尔折射率: 87.7729 cm^3
• 极化性: 30.068909 Å^3
• 极化表面积: 85.5 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: 5
• 质子供体: 1
• Log P: 1.32
• LOG S: -1.63
• 极化表面积: 85.5 Å^2
• 可自由旋转的化学键: 4