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

• ChemBase编号: 456860
• 分子式: C24H27N3O4
• 平均质量: 421.48888
• 单一同位素质量: 421.20015636
• SMILES: C1(C(=O)N(C[C@H]2NC(=O)CC2)Cc2ccccc2)ON=C(C1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CC1=NOC(C1)C(=O)N(Cc1ccccc1)C[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C24H27N3O4/c1-30-21-10-7-17(8-11-21)13-20-14-22(31-26-20)24(29)27(15-18-5-3-2-4-6-18)16-19-9-12-23(28)25-19/h2-8,10-11,19,22H,9,12-16H2,1H3,(H,25,28)/t19-,22?/m0/s1
• InChIKey: OGGPEAPSVKKSDX-YDNXMHBPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.144463
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.46608
• LogD (pH = 7.4): 2.4721081
• Log P: 2.4721856
• 摩尔折射率: 115.8414 cm^3
• 极化性: 45.079464 Å^3
• 极化表面积: 80.23 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: 5
• 质子供体: 1
• Log P: 3.58
• LOG S: -2.66
• 极化表面积: 80.23 Å^2
• 可自由旋转的化学键: 7