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

• ChemBase编号: 772093
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: c1(noc(c1)C)C(=O)N[C@@H]1C[C@H](N(Cc2oc(cc2)C)C1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1Cc1ccc(o1)C)NC(=O)c1noc(c1)C)C
• InChI: InChI=1S/C19H26N4O4/c1-11(2)20-19(25)17-8-14(21-18(24)16-7-13(4)27-22-16)9-23(17)10-15-6-5-12(3)26-15/h5-7,11,14,17H,8-10H2,1-4H3,(H,20,25)(H,21,24)/t14-,17+/m1/s1
• InChIKey: YWMNZWMHXJPZKN-PBHICJAKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.528421
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.053050797
• LogD (pH = 7.4): 0.802326
• Log P: 0.82870275
• 摩尔折射率: 100.7079 cm^3
• 极化性: 37.796665 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: -0.17
• LOG S: -3.1
• 极化表面积: 100.61 Å^2
• 可自由旋转的化学键: 6