N-benzyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 822222
• 分子式: C24H27N3O3
• 平均质量: 405.48948
• 单一同位素质量: 405.20524174
• SMILES: C1(C(=O)N(C[C@H]2NC(=O)CC2)Cc2ccccc2)ON=C(C1)CCc1ccccc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)C1ON=C(C1)CCc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C24H27N3O3/c28-23-14-13-21(25-23)17-27(16-19-9-5-2-6-10-19)24(29)22-15-20(26-30-22)12-11-18-7-3-1-4-8-18/h1-10,21-22H,11-17H2,(H,25,28)/t21-,22?/m0/s1
• InChIKey: GWAXUNGSTUBPCV-HMTLIYDFSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-benzyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: N-benzyl-N-{[(2S)-5-oxo-2-pyrrolidinyl]methyl}-3-(2-phenylethyl)-4,5-dihydro-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 14.235412
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0610688
• LogD (pH = 7.4): 3.0742548
• Log P: 3.0744257
• 摩尔折射率: 113.9792 cm^3
• 极化性: 44.321392 Å^3
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.1
• LOG S: -3.31
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 8