5-ethyl-N-[(3R,5S)-1-(furan-3-ylmethyl)-5-[(propan-2-yl)carbamoyl]pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 535938
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: c1(noc(c1)CC)C(=O)N[C@@H]1C[C@H](N(Cc2cocc2)C1)C(=O)NC(C)C
• Canonical SMILES: CCc1onc(c1)C(=O)N[C@H]1CN([C@@H](C1)C(=O)NC(C)C)Cc1cocc1
• InChI: InChI=1S/C19H26N4O4/c1-4-15-8-16(22-27-15)18(24)21-14-7-17(19(25)20-12(2)3)23(10-14)9-13-5-6-26-11-13/h5-6,8,11-12,14,17H,4,7,9-10H2,1-3H3,(H,20,25)(H,21,24)/t14-,17+/m1/s1
• InChIKey: RFBYQBPFYOXMIQ-PBHICJAKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.51166
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6101201
• LogD (pH = 7.4): 1.214577
• Log P: 1.2316626
• 摩尔折射率: 100.2047 cm^3
• 极化性: 37.868324 Å^3
• 极化表面积: 100.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.1
• LOG S: -3.15
• 极化表面积: 100.61 Å^2
• 可自由旋转的化学键: 7