{2-ethoxy-5-[1-(1,2-oxazol-3-ylmethyl)-4-phenyl-1H-imidazol-5-yl]phenyl}methanol

• ChemBase编号: 565332
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: n1(c(c(nc1)c1ccccc1)c1cc(c(cc1)OCC)CO)Cc1nocc1
• Canonical SMILES: CCOc1ccc(cc1CO)c1n(cnc1c1ccccc1)Cc1nocc1
• InChI: InChI=1S/C22H21N3O3/c1-2-27-20-9-8-17(12-18(20)14-26)22-21(16-6-4-3-5-7-16)23-15-25(22)13-19-10-11-28-24-19/h3-12,15,26H,2,13-14H2,1H3
• InChIKey: YYHHHERHFGCAOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-ethoxy-5-[1-(1,2-oxazol-3-ylmethyl)-4-phenyl-1H-imidazol-5-yl]phenyl}methanol
• IUPAC传统名: {2-ethoxy-5-[3-(1,2-oxazol-3-ylmethyl)-5-phenylimidazol-4-yl]phenyl}methanol
• 别名: {2-ethoxy-5-[1-(isoxazol-3-ylmethyl)-4-phenyl-1H-imidazol-5-yl]phenyl}methanol

理论计算性质

JChem

• Acid pKa: 14.614938
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.039873
• LogD (pH = 7.4): 3.2766855
• Log P: 3.2810314
• 摩尔折射率: 107.2475 cm^3
• 极化性: 43.205452 Å^3
• 极化表面积: 73.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.36
• 极化表面积: 73.31 Å^2
• 可自由旋转的化学键: 7