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

• ChemBase编号: 475754
• 分子式: C22H22N4O3
• 平均质量: 390.43508
• 单一同位素质量: 390.16919058
• SMILES: n1c(oc2c1cccc2)C1CCN(Cc2nc(no2)COc2ccccc2)CC1
• Canonical SMILES: c1ccc(cc1)OCc1noc(n1)CN1CCC(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C22H22N4O3/c1-2-6-17(7-3-1)27-15-20-24-21(29-25-20)14-26-12-10-16(11-13-26)22-23-18-8-4-5-9-19(18)28-22/h1-9,16H,10-15H2
• InChIKey: CSNIHAIRVUBCJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5694482
• LogD (pH = 7.4): 3.7206302
• Log P: 3.8007426
• 摩尔折射率: 108.0323 cm^3
• 极化性: 42.402298 Å^3
• 极化表面积: 77.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.66
• LOG S: -3.63
• 极化表面积: 77.42 Å^2
• 可自由旋转的化学键: 6