N-[(2R)-1-hydroxypropan-2-yl]-5-{[methyl(2-phenylethyl)amino]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 537311
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: c1(noc(c1)CN(CCc1ccccc1)C)C(=O)N[C@@H](CO)C
• Canonical SMILES: OC[C@H](NC(=O)c1noc(c1)CN(CCc1ccccc1)C)C
• InChI: InChI=1S/C17H23N3O3/c1-13(12-21)18-17(22)16-10-15(23-19-16)11-20(2)9-8-14-6-4-3-5-7-14/h3-7,10,13,21H,8-9,11-12H2,1-2H3,(H,18,22)/t13-/m1/s1
• InChIKey: KGYPUYUOGUTGMG-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R)-1-hydroxypropan-2-yl]-5-{[methyl(2-phenylethyl)amino]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(2R)-1-hydroxypropan-2-yl]-5-{[methyl(2-phenylethyl)amino]methyl}-1,2-oxazole-3-carboxamide
• 别名: N-[(1R)-2-hydroxy-1-methylethyl]-5-{[methyl(2-phenylethyl)amino]methyl}isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.313299
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8492909
• LogD (pH = 7.4): 0.8744608
• Log P: 1.3989631
• 摩尔折射率: 89.602 cm^3
• 极化性: 33.7172 Å^3
• 极化表面积: 78.6 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: 2
• Log P: 0.44
• LOG S: -1.89
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 8