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

• ChemBase编号: 862690
• 分子式: C23H21F2N3O2
• 平均质量: 409.4285464
• 单一同位素质量: 409.16018337
• SMILES: c1(nc(c(o1)C)CN1CC(c2nc3c(o2)cccc3)CCC1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1oc(c(n1)CN1CCCC(C1)c1nc2c(o1)cccc2)C
• InChI: InChI=1S/C23H21F2N3O2/c1-14-20(27-23(29-14)17-9-8-16(24)11-18(17)25)13-28-10-4-5-15(12-28)22-26-19-6-2-3-7-21(19)30-22/h2-3,6-9,11,15H,4-5,10,12-13H2,1H3
• InChIKey: QLUROKKVHYWTPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)-1,3-benzoxazole
• IUPAC传统名: 2-(1-{[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)-1,3-benzoxazole
• 别名: 2-(1-{[2-(2,4-difluorophenyl)-5-methyl-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): 1.7306315
• LogD (pH = 7.4): 3.5045385
• Log P: 4.343035
• 摩尔折射率: 118.22 cm^3
• 极化性: 42.523285 Å^3
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.08
• LOG S: -5.25
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 4