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

• ChemBase编号: 443245
• 分子式: C14H23N3O2
• 平均质量: 265.35132
• 单一同位素质量: 265.17902699
• SMILES: c1([C@H]2O[C@H](C[C@H](C2)NC(=O)C)CC)cn(nc1)CC
• Canonical SMILES: CC[C@H]1C[C@@H](NC(=O)C)C[C@H](O1)c1cnn(c1)CC
• InChI: InChI=1S/C14H23N3O2/c1-4-13-6-12(16-10(3)18)7-14(19-13)11-8-15-17(5-2)9-11/h8-9,12-14H,4-7H2,1-3H3,(H,16,18)/t12-,13+,14+/m1/s1
• InChIKey: GEGULAJUJMKDSS-RDBSUJKOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S,4R,6S)-2-ethyl-6-(1-ethyl-1H-pyrazol-4-yl)oxan-4-yl]acetamide
• IUPAC传统名: N-[(2S,4R,6S)-2-ethyl-6-(1-ethylpyrazol-4-yl)oxan-4-yl]acetamide
• 别名: N-[(2S*,4R*,6S*)-2-ethyl-6-(1-ethyl-1H-pyrazol-4-yl)tetrahydro-2H-pyran-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.607339
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.662521
• LogD (pH = 7.4): 0.6625787
• Log P: 0.6625795
• 摩尔折射率: 84.7157 cm^3
• 极化性: 28.490854 Å^3
• 极化表面积: 56.15 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: 1
• Log P: -0.2
• LOG S: -2.28
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4