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

• ChemBase编号: 492755
• 分子式: C16H27N3O2
• 平均质量: 293.40448
• 单一同位素质量: 293.21032712
• SMILES: c1([C@H]2O[C@H](C[C@H](C2)NC(=O)C)CC(C)C)n(cnc1)CC
• Canonical SMILES: CCn1cncc1[C@@H]1C[C@H](NC(=O)C)C[C@@H](O1)CC(C)C
• InChI: InChI=1S/C16H27N3O2/c1-5-19-10-17-9-15(19)16-8-13(18-12(4)20)7-14(21-16)6-11(2)3/h9-11,13-14,16H,5-8H2,1-4H3,(H,18,20)/t13-,14+,16+/m1/s1
• InChIKey: MECHQQROQJVEQJ-YCPHGPKFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.780565
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.55034226
• LogD (pH = 7.4): 0.9680034
• Log P: 0.9915143
• 摩尔折射率: 82.6909 cm^3
• 极化性: 32.17347 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: 0.46
• LOG S: -1.74
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5