N-[(3R,5S)-5-(diethylcarbamoyl)-1-[(3E)-pent-3-enoyl]pyrrolidin-3-yl]-5-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 859302
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2ncoc2C)C1)C(=O)C/C=C/C
• Canonical SMILES: C/C=C/CC(=O)N1C[C@@H](C[C@H]1C(=O)N(CC)CC)NC(=O)c1ncoc1C
• InChI: InChI=1S/C19H28N4O4/c1-5-8-9-16(24)23-11-14(10-15(23)19(26)22(6-2)7-3)21-18(25)17-13(4)27-12-20-17/h5,8,12,14-15H,6-7,9-11H2,1-4H3,(H,21,25)/b8-5+/t14-,15+/m1/s1
• InChIKey: AWRVWRHPCLLTRE-ZRJDUIELSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(diethylcarbamoyl)-1-[(3E)-pent-3-enoyl]pyrrolidin-3-yl]-5-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(diethylcarbamoyl)-1-[(3E)-pent-3-enoyl]pyrrolidin-3-yl]-5-methyl-1,3-oxazole-4-carboxamide
• 别名: (4R)-N,N-diethyl-4-{[(5-methyl-1,3-oxazol-4-yl)carbonyl]amino}-1-[(3E)-pent-3-enoyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.35316
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.040322393
• LogD (pH = 7.4): 0.040322434
• Log P: 0.04032248
• 摩尔折射率: 102.2653 cm^3
• 极化性: 38.219696 Å^3
• 极化表面积: 95.75 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: 1
• Log P: 0.19
• LOG S: -3.42
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 7