ethyl (1R,2S)-2-(4-phenyl-1H-imidazol-5-yl)cyclopropane-1-carboxylate

• ChemBase编号: 317966
• 分子式: C15H16N2O2
• 平均质量: 256.29974
• 单一同位素质量: 256.12117776
• SMILES: [C@@H]1(c2c(nc[nH]2)c2ccccc2)[C@@H](C1)C(=O)OCC
• Canonical SMILES: CCOC(=O)[C@@H]1C[C@@H]1c1[nH]cnc1c1ccccc1
• InChI: InChI=1S/C15H16N2O2/c1-2-19-15(18)12-8-11(12)14-13(16-9-17-14)10-6-4-3-5-7-10/h3-7,9,11-12H,2,8H2,1H3,(H,16,17)/t11-,12+/m0/s1
• InChIKey: NPMOYQXPYHEMST-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (1R,2S)-2-(4-phenyl-1H-imidazol-5-yl)cyclopropane-1-carboxylate
• IUPAC传统名: ethyl (1R,2S)-2-(5-phenyl-3H-imidazol-4-yl)cyclopropane-1-carboxylate
• 别名: ethyl (1R*,2S*)-2-(4-phenyl-1H-imidazol-5-yl)cyclopropanecarboxylate

理论计算性质

JChem

• Acid pKa: 13.257613
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.883451
• LogD (pH = 7.4): 2.228904
• Log P: 2.2366285
• 摩尔折射率: 71.8777 cm^3
• 极化性: 29.182268 Å^3
• 极化表面积: 54.98 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: 2.9
• LOG S: -3.55
• 极化表面积: 54.98 Å^2
• 可自由旋转的化学键: 5