3-(naphthalen-1-ylmethyl)-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-3-ylmethyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 621447
• 分子式: C26H24N4O3
• 平均质量: 440.49376
• 单一同位素质量: 440.18484065
• SMILES: c1(C(=O)N(Cc2cnccc2)C[C@H]2NC(=O)CC2)cc(no1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)c1onc(c1)Cc1cccc2c1cccc2)Cc1cccnc1
• InChI: InChI=1S/C26H24N4O3/c31-25-11-10-21(28-25)17-30(16-18-5-4-12-27-15-18)26(32)24-14-22(29-33-24)13-20-8-3-7-19-6-1-2-9-23(19)20/h1-9,12,14-15,21H,10-11,13,16-17H2,(H,28,31)/t21-/m0/s1
• InChIKey: RBSGTJUCJITWPE-NRFANRHFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.45574
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.254143
• LogD (pH = 7.4): 2.3253953
• Log P: 2.326405
• 摩尔折射率: 124.4277 cm^3
• 极化性: 48.227028 Å^3
• 极化表面积: 88.33 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: 2.22
• LOG S: -3.75
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 7