2-(1-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)-1,3-benzoxazole

• ChemBase编号: 392646
• 分子式: C24H24FN3O3
• 平均质量: 421.4640632
• 单一同位素质量: 421.18016986
• SMILES: c1(nc(c(o1)C)CN1CC(c2nc3c(o2)cccc3)CCC1)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1oc(c(n1)CN1CCCC(C1)c1nc2c(o1)cccc2)C
• InChI: InChI=1S/C24H24FN3O3/c1-15-21(27-24(30-15)18-10-9-17(29-2)12-19(18)25)14-28-11-5-6-16(13-28)23-26-20-7-3-4-8-22(20)31-23/h3-4,7-10,12,16H,5-6,11,13-14H2,1-2H3
• InChIKey: RJIVXJNCTGIMAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4191091
• LogD (pH = 7.4): 3.1931734
• Log P: 4.042662
• 摩尔折射率: 124.4668 cm^3
• 极化性: 45.375484 Å^3
• 极化表面积: 64.53 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: 0
• Log P: 4.01
• LOG S: -4.68
• 极化表面积: 64.53 Å^2
• 可自由旋转的化学键: 4