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

• ChemBase编号: 495549
• 分子式: C24H22F3N3O2
• 平均质量: 441.4455896
• 单一同位素质量: 441.16641162
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN1CC(c2nc3c(o2)cccc3)CCC1
• Canonical SMILES: Cc1oc(nc1CN1CCCC(C1)c1nc2c(o1)cccc2)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H22F3N3O2/c1-15-20(29-22(31-15)16-6-4-8-18(12-16)24(25,26)27)14-30-11-5-7-17(13-30)23-28-19-9-2-3-10-21(19)32-23/h2-4,6,8-10,12,17H,5,7,11,13-14H2,1H3
• InChIKey: CHOCYMZHFYUCBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2460763
• LogD (pH = 7.4): 4.0192337
• Log P: 4.9354796
• 摩尔折射率: 123.7609 cm^3
• 极化性: 44.1476 Å^3
• 极化表面积: 55.3 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: 0
• Log P: 4.68
• LOG S: -6.26
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 4