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

• ChemBase编号: 411846
• 分子式: C24H24FN3O3
• 平均质量: 421.4640632
• 单一同位素质量: 421.18016986
• SMILES: n1c(c(oc1c1cc(c(cc1)F)OC)C)CN1CC(c2nc3c(o2)cccc3)CCC1
• Canonical SMILES: COc1cc(ccc1F)c1oc(c(n1)CN1CCCC(C1)c1nc2c(o1)cccc2)C
• InChI: InChI=1S/C24H24FN3O3/c1-15-20(27-23(30-15)16-9-10-18(25)22(12-16)29-2)14-28-11-5-6-17(13-28)24-26-19-7-3-4-8-21(19)31-24/h3-4,7-10,12,17H,5-6,11,13-14H2,1-2H3
• InChIKey: NXVUJVGYUNBEJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)-1,3-benzoxazole
• IUPAC传统名: 2-(1-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)-1,3-benzoxazole
• 别名: 2-(1-{[2-(4-fluoro-3-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): 1.3630325
• LogD (pH = 7.4): 3.136528
• Log P: 4.042662
• 摩尔折射率: 124.4668 cm^3
• 极化性: 45.37095 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: 3.81
• LOG S: -4.93
• 极化表面积: 64.53 Å^2
• 可自由旋转的化学键: 4