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

• ChemBase编号: 318407
• 分子式: C19H31N3O4
• 平均质量: 365.46714
• 单一同位素质量: 365.23145649
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)N[C@@H](CC1CCCCC1)CO
• Canonical SMILES: OC[C@@H](NC(=O)c1noc(c1)CN1CCC(CC1)O)CC1CCCCC1
• InChI: InChI=1S/C19H31N3O4/c23-13-15(10-14-4-2-1-3-5-14)20-19(25)18-11-17(26-21-18)12-22-8-6-16(24)7-9-22/h11,14-16,23-24H,1-10,12-13H2,(H,20,25)/t15-/m0/s1
• InChIKey: RVMUYRCWKNOVTE-HNNXBMFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.309302
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.5563258
• LogD (pH = 7.4): 0.71585673
• Log P: 0.8279787
• 摩尔折射率: 99.6331 cm^3
• 极化性: 38.129505 Å^3
• 极化表面积: 98.83 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: 6
• 质子供体: 3
• Log P: -0.14
• LOG S: -3.06
• 极化表面积: 98.83 Å^2
• 可自由旋转的化学键: 7