2-[(dimethylamino)methyl]-4-{1-[(2S)-oxolan-2-ylmethyl]-1H-imidazol-2-yl}phenol

• ChemBase编号: 791506
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c1(n(ccn1)C[C@H]1OCCC1)c1cc(c(cc1)O)CN(C)C
• Canonical SMILES: CN(Cc1cc(ccc1O)c1nccn1C[C@@H]1CCCO1)C
• InChI: InChI=1S/C17H23N3O2/c1-19(2)11-14-10-13(5-6-16(14)21)17-18-7-8-20(17)12-15-4-3-9-22-15/h5-8,10,15,21H,3-4,9,11-12H2,1-2H3/t15-/m0/s1
• InChIKey: OJPAOBHWMWWESM-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethylamino)methyl]-4-{1-[(2S)-oxolan-2-ylmethyl]-1H-imidazol-2-yl}phenol
• IUPAC传统名: 2-[(dimethylamino)methyl]-4-{1-[(2S)-oxolan-2-ylmethyl]imidazol-2-yl}phenol
• 别名: 2-[(dimethylamino)methyl]-4-{1-[(2S)-tetrahydrofuran-2-ylmethyl]-1H-imidazol-2-yl}phenol

理论计算性质

JChem

• Acid pKa: 7.952324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.50544
• LogD (pH = 7.4): 0.50524664
• Log P: 1.0411199
• 摩尔折射率: 97.7894 cm^3
• 极化性: 34.14706 Å^3
• 极化表面积: 50.52 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: 4
• 质子供体: 1
• Log P: 0.9
• LOG S: -0.58
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 5