2-[4-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)piperazin-1-yl]-1,3-benzoxazole

• ChemBase编号: 757769
• 分子式: C26H29N5O2
• 平均质量: 443.54076
• 单一同位素质量: 443.23212519
• SMILES: c1(nc2c(o1)cccc2)N1CCN(Cc2nc(no2)C2(c3ccc(cc3)C)CCCC2)CC1
• Canonical SMILES: Cc1ccc(cc1)C1(CCCC1)c1noc(n1)CN1CCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C26H29N5O2/c1-19-8-10-20(11-9-19)26(12-4-5-13-26)24-28-23(33-29-24)18-30-14-16-31(17-15-30)25-27-21-6-2-3-7-22(21)32-25/h2-3,6-11H,4-5,12-18H2,1H3
• InChIKey: JNRCJNZQTQWAMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)piperazin-1-yl]-1,3-benzoxazole
• IUPAC传统名: 2-[4-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)piperazin-1-yl]-1,3-benzoxazole
• 别名: 2-[4-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)-1-piperazinyl]-1,3-benzoxazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.8593206
• LogD (pH = 7.4): 6.1940427
• Log P: 6.200523
• 摩尔折射率: 138.588 cm^3
• 极化性: 49.418297 Å^3
• 极化表面积: 71.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.61
• LOG S: -5.64
• 极化表面积: 71.43 Å^2
• 可自由旋转的化学键: 5