N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(2E)-3-phenylprop-2-en-1-yl]pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 700403
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2nocc2)C1)C/C=C/c1ccccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C/C=C/c1ccccc1)NC(=O)c1nocc1
• InChI: InChI=1S/C20H24N4O3/c1-2-21-20(26)18-13-16(22-19(25)17-10-12-27-23-17)14-24(18)11-6-9-15-7-4-3-5-8-15/h3-10,12,16,18H,2,11,13-14H2,1H3,(H,21,26)(H,22,25)/b9-6+/t16-,18+/m1/s1
• InChIKey: NHBWFYXJJYXTHG-OTTBVJJXSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(2E)-3-phenylprop-2-en-1-yl]pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(2E)-3-phenylprop-2-en-1-yl]pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
• 别名: (4R)-N-ethyl-4-[(isoxazol-3-ylcarbonyl)amino]-1-[(2E)-3-phenylprop-2-en-1-yl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.420586
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.87409794
• LogD (pH = 7.4): 1.541925
• Log P: 1.562674
• 摩尔折射率: 103.9174 cm^3
• 极化性: 39.014603 Å^3
• 极化表面积: 87.47 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: 5
• 质子供体: 2
• Log P: 0.08
• LOG S: -3.27
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 7