N-[(2S,4R,6S)-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-6-(2-methylpropyl)oxan-4-yl]acetamide

• ChemBase编号: 422510
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: n1c(c(oc1c1ccccc1)C)[C@H]1O[C@H](C[C@H](C1)NC(=O)C)CC(C)C
• Canonical SMILES: CC(C[C@H]1C[C@@H](NC(=O)C)C[C@H](O1)c1nc(oc1C)c1ccccc1)C
• InChI: InChI=1S/C21H28N2O3/c1-13(2)10-18-11-17(22-15(4)24)12-19(26-18)20-14(3)25-21(23-20)16-8-6-5-7-9-16/h5-9,13,17-19H,10-12H2,1-4H3,(H,22,24)/t17-,18+,19+/m1/s1
• InChIKey: MLEHZEDXYXIMJY-QYZOEREBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S,4R,6S)-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-6-(2-methylpropyl)oxan-4-yl]acetamide
• IUPAC传统名: N-[(2S,4R,6S)-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-6-(2-methylpropyl)oxan-4-yl]acetamide
• 别名: N-[(2S*,4R*,6S*)-2-isobutyl-6-(5-methyl-2-phenyl-1,3-oxazol-4-yl)tetrahydro-2H-pyran-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.542362
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0093808
• LogD (pH = 7.4): 3.0093832
• Log P: 3.0093832
• 摩尔折射率: 110.7269 cm^3
• 极化性: 39.77109 Å^3
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.58
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5