(1-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-1,3-benzodiazol-2-yl)methanol

• ChemBase编号: 489514
• 分子式: C20H18FN3O3
• 平均质量: 367.3736232
• 单一同位素质量: 367.13321967
• SMILES: c1(nc(Cn2c(nc3c2cccc3)CO)c(o1)C)c1c(ccc(c1)OC)F
• Canonical SMILES: OCc1nc2c(n1Cc1nc(oc1C)c1cc(OC)ccc1F)cccc2
• InChI: InChI=1S/C20H18FN3O3/c1-12-17(10-24-18-6-4-3-5-16(18)22-19(24)11-25)23-20(27-12)14-9-13(26-2)7-8-15(14)21/h3-9,25H,10-11H2,1-2H3
• InChIKey: ZDXIYXFCUJCVJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-1,3-benzodiazol-2-yl)methanol
• IUPAC传统名: (1-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,3-benzodiazol-2-yl)methanol
• 别名: (1-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-benzimidazol-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.968055
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.701034
• LogD (pH = 7.4): 2.745594
• Log P: 2.7461953
• 摩尔折射率: 107.7388 cm^3
• 极化性: 38.655727 Å^3
• 极化表面积: 73.31 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: 5
• 质子供体: 1
• Log P: 3.56
• LOG S: -4.92
• 极化表面积: 73.31 Å^2
• 可自由旋转的化学键: 5