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

• ChemBase编号: 364695
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: n1c(oc2c1cccc2)C1CCN(Cc2nc(no2)CCC)CC1
• Canonical SMILES: CCCc1noc(n1)CN1CCC(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C18H22N4O2/c1-2-5-16-20-17(24-21-16)12-22-10-8-13(9-11-22)18-19-14-6-3-4-7-15(14)23-18/h3-4,6-7,13H,2,5,8-12H2,1H3
• InChIKey: ABQJMRLSYGLMHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}-1,3-benzoxazole
• IUPAC传统名: 2-{1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}-1,3-benzoxazole
• 别名: 2-{1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-4-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): 2.015473
• LogD (pH = 7.4): 3.2741058
• Log P: 3.3818123
• 摩尔折射率: 91.2981 cm^3
• 极化性: 35.73694 Å^3
• 极化表面积: 68.19 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: 2.3
• LOG S: -3.06
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 3