2-(5-{1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl}-1H-1,2,4-triazol-1-yl)ethan-1-ol

• ChemBase编号: 669563
• 分子式: C12H22N4O2
• 平均质量: 254.32868
• 单一同位素质量: 254.17427596
• SMILES: c1(n(ncn1)CCO)C(N1C[C@@H](O[C@@H](C1)C)C)C
• Canonical SMILES: OCCn1ncnc1C(N1C[C@H](C)O[C@@H](C1)C)C
• InChI: InChI=1S/C12H22N4O2/c1-9-6-15(7-10(2)18-9)11(3)12-13-8-14-16(12)4-5-17/h8-11,17H,4-7H2,1-3H3/t9-,10+,11?
• InChIKey: XOCWJONMGQTSGX-ZACCUICWSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl}-1H-1,2,4-triazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(5-{1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl}-1,2,4-triazol-1-yl)ethanol
• 别名: 2-(5-{1-[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]ethyl}-1H-1,2,4-triazol-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.381742
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.0781146
• LogD (pH = 7.4): 0.21703756
• Log P: 0.22246128
• 摩尔折射率: 80.7035 cm^3
• 极化性: 26.723698 Å^3
• 极化表面积: 63.41 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: 5
• 质子供体: 1
• Log P: 0.03
• LOG S: -0.07
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 4