3-methyl-N-[(3R,5S)-1-[(5-methylfuran-2-yl)methyl]-5-[(propan-2-yl)carbamoyl]pyrrolidin-3-yl]-1,2-oxazole-5-carboxamide

• ChemBase编号: 829348
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: c1(C(=O)N[C@@H]2C[C@H](N(Cc3oc(cc3)C)C2)C(=O)NC(C)C)onc(c1)C
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1Cc1ccc(o1)C)NC(=O)c1onc(c1)C)C
• InChI: InChI=1S/C19H26N4O4/c1-11(2)20-18(24)16-8-14(21-19(25)17-7-12(3)22-27-17)9-23(16)10-15-6-5-13(4)26-15/h5-7,11,14,16H,8-10H2,1-4H3,(H,20,24)(H,21,25)/t14-,16+/m1/s1
• InChIKey: QBJHCMDLIYKLSP-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-[(3R,5S)-1-[(5-methylfuran-2-yl)methyl]-5-[(propan-2-yl)carbamoyl]pyrrolidin-3-yl]-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(isopropylcarbamoyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]-3-methyl-1,2-oxazole-5-carboxamide
• 别名: (4R)-N-isopropyl-1-[(5-methyl-2-furyl)methyl]-4-{[(3-methylisoxazol-5-yl)carbonyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 11.591957
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.38259846
• LogD (pH = 7.4): 0.27454853
• Log P: 0.29466236
• 摩尔折射率: 100.3992 cm^3
• 极化性: 37.794205 Å^3
• 极化表面积: 100.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.37
• LOG S: -2.92
• 极化表面积: 100.61 Å^2
• 可自由旋转的化学键: 6