3-ethyl-3-[(3S,4R)-4-hydroxyoxolan-3-yl]-1-[3-(1H-imidazol-5-yl)phenyl]urea

• ChemBase编号: 404650
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: C(=O)(N([C@@H]1[C@@H](O)COC1)CC)Nc1cc(c2[nH]cnc2)ccc1
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)C(=O)Nc1cccc(c1)c1cnc[nH]1
• InChI: InChI=1S/C16H20N4O3/c1-2-20(14-8-23-9-15(14)21)16(22)19-12-5-3-4-11(6-12)13-7-17-10-18-13/h3-7,10,14-15,21H,2,8-9H2,1H3,(H,17,18)(H,19,22)/t14-,15-/m0/s1
• InChIKey: FTTNTOIJWIFPFS-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-3-[(3S,4R)-4-hydroxyoxolan-3-yl]-1-[3-(1H-imidazol-5-yl)phenyl]urea
• IUPAC传统名: 3-ethyl-3-[(3S,4R)-4-hydroxyoxolan-3-yl]-1-[3-(3H-imidazol-4-yl)phenyl]urea
• 别名: N-ethyl-N-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]-N'-[3-(1H-imidazol-5-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.209437
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.16400826
• LogD (pH = 7.4): 0.29539248
• Log P: 0.34125888
• 摩尔折射率: 86.8154 cm^3
• 极化性: 33.89035 Å^3
• 极化表面积: 90.48 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: 4
• 质子供体: 3
• Log P: 0.92
• LOG S: -2.29
• 极化表面积: 90.48 Å^2
• 可自由旋转的化学键: 4