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

• ChemBase编号: 366413
• 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)C)C(=O)N[C@H]1C[C@H](N(Cc2cocc2)C1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cocc1)NC(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C19H26N4O4/c1-4-20-19(25)16-7-14(10-23(16)9-13-5-6-26-11-13)21-18(24)15-8-17(12(2)3)27-22-15/h5-6,8,11-12,14,16H,4,7,9-10H2,1-3H3,(H,20,25)(H,21,24)/t14-,16-/m0/s1
• InChIKey: XZAWJZUYKGWOJT-HOCLYGCPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.496902
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6115933
• LogD (pH = 7.4): 1.1655166
• Log P: 1.1800605
• 摩尔折射率: 100.2575 cm^3
• 极化性: 37.86788 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