5-{[benzyl(methyl)amino]methyl}-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 496208
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)N[C@H](C(C)C)CO
• Canonical SMILES: OC[C@@H](C(C)C)NC(=O)c1noc(c1)CN(Cc1ccccc1)C
• InChI: InChI=1S/C18H25N3O3/c1-13(2)17(12-22)19-18(23)16-9-15(24-20-16)11-21(3)10-14-7-5-4-6-8-14/h4-9,13,17,22H,10-12H2,1-3H3,(H,19,23)/t17-/m0/s1
• InChIKey: IFNVMVRACXWZEY-KRWDZBQOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 93.8426 cm^3
• 极化性: 35.62794 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
• Acid pKa: 12.306996
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.43339825
• LogD (pH = 7.4): 1.8351686
• Log P: 1.9977971

Provided by Chembridge

• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 2
• Log P: 1.09
• LOG S: -2.55