N-[(2S,4R,6S)-2-(4-methyl-1H-imidazol-5-yl)-6-(2-methylpropyl)oxan-4-yl]acetamide

• ChemBase编号: 649154
• 分子式: C15H25N3O2
• 平均质量: 279.3779
• 单一同位素质量: 279.19467706
• SMILES: c1([C@H]2O[C@H](C[C@H](C2)NC(=O)C)CC(C)C)c(nc[nH]1)C
• Canonical SMILES: CC(C[C@H]1C[C@@H](NC(=O)C)C[C@H](O1)c1[nH]cnc1C)C
• InChI: InChI=1S/C15H25N3O2/c1-9(2)5-13-6-12(18-11(4)19)7-14(20-13)15-10(3)16-8-17-15/h8-9,12-14H,5-7H2,1-4H3,(H,16,17)(H,18,19)/t12-,13+,14+/m1/s1
• InChIKey: JBRIPHDIMHILML-RDBSUJKOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.706644
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.14410564
• LogD (pH = 7.4): 0.5102859
• Log P: 0.5424005
• 摩尔折射率: 77.6371 cm^3
• 极化性: 30.340397 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.14
• LOG S: -2.66
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 4