N-[(3S,4R)-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 492709
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: N1(C(=O)Cc2onc(c2)C)C[C@@H](c2oc(cc2)C)[C@@H](C1)NC(=O)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)C(=O)Cc1onc(c1)C
• InChI: InChI=1S/C17H21N3O4/c1-10-6-13(24-19-10)7-17(22)20-8-14(15(9-20)18-12(3)21)16-5-4-11(2)23-16/h4-6,14-15H,7-9H2,1-3H3,(H,18,21)/t14-,15-/m1/s1
• InChIKey: VETXRKCJUFGNOJ-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-4-(5-methyl-2-furyl)-1-[(3-methylisoxazol-5-yl)acetyl]pyrrolidin-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 14.683206
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3845127
• LogD (pH = 7.4): -0.38450792
• Log P: -0.38450783
• 摩尔折射率: 86.6976 cm^3
• 极化性: 32.803104 Å^3
• 极化表面积: 88.58 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: 0.47
• LOG S: -2.02
• 极化表面积: 88.58 Å^2
• 可自由旋转的化学键: 4