N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-5-[(4-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 435225
• 分子式: C16H27N3O4
• 平均质量: 325.40328
• 单一同位素质量: 325.20015636
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)N[C@@H](C(C)(C)C)CO
• Canonical SMILES: OC[C@H](C(C)(C)C)NC(=O)c1noc(c1)CN1CCC(CC1)O
• InChI: InChI=1S/C16H27N3O4/c1-16(2,3)14(10-20)17-15(22)13-8-12(23-18-13)9-19-6-4-11(21)5-7-19/h8,11,14,20-21H,4-7,9-10H2,1-3H3,(H,17,22)/t14-/m1/s1
• InChIKey: RQQQMDKWDFXENA-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-5-[(4-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-5-[(4-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-[(1S)-1-(hydroxymethyl)-2,2-dimethylpropyl]-5-[(4-hydroxypiperidin-1-yl)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.30328
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.414912
• LogD (pH = 7.4): -0.14273559
• Log P: -0.03061553
• 摩尔折射率: 87.3524 cm^3
• 极化性: 33.34944 Å^3
• 极化表面积: 98.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.5
• LOG S: -1.6
• 极化表面积: 98.83 Å^2
• 可自由旋转的化学键: 6