2-(1-{[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)-5-fluoro-1H-1,3-benzodiazole

• ChemBase编号: 651351
• 分子式: C25H27FN4O3
• 平均质量: 450.5052832
• 单一同位素质量: 450.20671896
• SMILES: c1(nc(c(o1)C)CN1CC(c2nc3c([nH]2)ccc(c3)F)CCC1)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1c1oc(c(n1)CN1CCCC(C1)c1nc2c([nH]1)ccc(c2)F)C
• InChI: InChI=1S/C25H27FN4O3/c1-15-21(29-25(33-15)18-7-4-8-22(31-2)23(18)32-3)14-30-11-5-6-16(13-30)24-27-19-10-9-17(26)12-20(19)28-24/h4,7-10,12,16H,5-6,11,13-14H2,1-3H3,(H,27,28)
• InChIKey: ZXCUFSUPSFPHKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)-5-fluoro-1H-1,3-benzodiazole
• IUPAC传统名: 2-(1-{[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)-5-fluoro-1H-1,3-benzodiazole
• 别名: 2-(1-{[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-piperidinyl)-5-fluoro-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.355225
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9959546
• LogD (pH = 7.4): 2.984896
• Log P: 3.8246293
• 摩尔折射率: 133.1754 cm^3
• 极化性: 48.713623 Å^3
• 极化表面积: 76.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.31
• LOG S: -5.44
• 极化表面积: 76.41 Å^2
• 可自由旋转的化学键: 4