2-ethoxy-4-{1-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]-1H-imidazol-2-yl}phenol

• ChemBase编号: 641063
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: n1(c(ncc1)c1cc(c(cc1)O)OCC)[C@@H]1[C@@H](N2CCN(CC2)C)COC1
• Canonical SMILES: CCOc1cc(ccc1O)c1nccn1[C@H]1COC[C@@H]1N1CCN(CC1)C
• InChI: InChI=1S/C20H28N4O3/c1-3-27-19-12-15(4-5-18(19)25)20-21-6-7-24(20)17-14-26-13-16(17)23-10-8-22(2)9-11-23/h4-7,12,16-17,25H,3,8-11,13-14H2,1-2H3/t16-,17-/m0/s1
• InChIKey: VSSROZXDSDPJMD-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-4-{1-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]-1H-imidazol-2-yl}phenol
• IUPAC传统名: 2-ethoxy-4-{1-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]imidazol-2-yl}phenol
• 别名: 2-ethoxy-4-{1-[(3R*,4R*)-4-(4-methylpiperazin-1-yl)tetrahydrofuran-3-yl]-1H-imidazol-2-yl}phenol

理论计算性质

JChem

• Acid pKa: 9.6250725
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1965852
• LogD (pH = 7.4): 1.0217661
• Log P: 1.626481
• 摩尔折射率: 114.6879 cm^3
• 极化性: 41.15018 Å^3
• 极化表面积: 62.99 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: 6
• 质子供体: 1
• Log P: 1.5
• LOG S: -2.19
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 5