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

• ChemBase编号: 316227
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(noc(c1)CCC)C(=O)N(Cc1cnccc1)C[C@H]1NC(=O)CC1
• Canonical SMILES: CCCc1onc(c1)C(=O)N(Cc1cccnc1)C[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C18H22N4O3/c1-2-4-15-9-16(21-25-15)18(24)22(11-13-5-3-8-19-10-13)12-14-6-7-17(23)20-14/h3,5,8-10,14H,2,4,6-7,11-12H2,1H3,(H,20,23)/t14-/m0/s1
• InChIKey: BJISUSRIGMVWTC-AWEZNQCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.444667
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.93145794
• LogD (pH = 7.4): 1.0027101
• Log P: 1.0037199
• 摩尔折射率: 92.6893 cm^3
• 极化性: 34.87138 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: -1.62
• LOG S: -0.32
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 7