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

• ChemBase编号: 473765
• 分子式: C23H22ClN3O2
• 平均质量: 407.89268
• 单一同位素质量: 407.14005464
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)CN1CC(c2nc3c(o2)cccc3)CCC1
• Canonical SMILES: Clc1cccc(c1)c1oc(c(n1)CN1CCCC(C1)c1nc2c(o1)cccc2)C
• InChI: InChI=1S/C23H22ClN3O2/c1-15-20(26-22(28-15)16-6-4-8-18(24)12-16)14-27-11-5-7-17(13-27)23-25-19-9-2-3-10-21(19)29-23/h2-4,6,8-10,12,17H,5,7,11,13-14H2,1H3
• InChIKey: LZOPBXHPYWINKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)-1,3-benzoxazole
• IUPAC传统名: 2-(1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)-1,3-benzoxazole
• 别名: 2-(1-{[2-(3-chlorophenyl)-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): 1.9727919
• LogD (pH = 7.4): 3.7459693
• Log P: 4.661676
• 摩尔折射率: 122.592 cm^3
• 极化性: 45.07083 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: 4.5
• LOG S: -5.5
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 4