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

• ChemBase编号: 333562
• 分子式: C29H27N3O3
• 平均质量: 465.54298
• 单一同位素质量: 465.20524174
• SMILES: c1(cc(no1)C(c1ccccc1)c1ccccc1)C(=O)N(C[C@H]1NC(=O)CC1)Cc1ccccc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)c1onc(c1)C(c1ccccc1)c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C29H27N3O3/c33-27-17-16-24(30-27)20-32(19-21-10-4-1-5-11-21)29(34)26-18-25(31-35-26)28(22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-15,18,24,28H,16-17,19-20H2,(H,30,33)/t24-/m0/s1
• InChIKey: JWEMURFYXGFTKP-DEOSSOPVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.60886
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.231391
• LogD (pH = 7.4): 4.2313905
• Log P: 4.231391
• 摩尔折射率: 134.8039 cm^3
• 极化性: 51.21546 Å^3
• 极化表面积: 75.44 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: 3.98
• LOG S: -4.92
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 8