N-{[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl}cyclopentanamine

• ChemBase编号: 836105
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: n1c(noc1CNC1CCCC1)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: CC(c1ccc(cc1)c1noc(n1)CNC1CCCC1)(C)C
• InChI: InChI=1S/C18H25N3O/c1-18(2,3)14-10-8-13(9-11-14)17-20-16(22-21-17)12-19-15-6-4-5-7-15/h8-11,15,19H,4-7,12H2,1-3H3
• InChIKey: PGWNHBVLFIULFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl}cyclopentanamine
• IUPAC传统名: N-{[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl}cyclopentanamine
• 别名: N-{[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl}cyclopentanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4472456
• LogD (pH = 7.4): 4.166768
• Log P: 4.7048097
• 摩尔折射率: 99.7393 cm^3
• 极化性: 34.857574 Å^3
• 极化表面积: 50.95 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: 4
• 质子供体: 1
• Log P: 4.26
• LOG S: -4.01
• 极化表面积: 50.95 Å^2
• 可自由旋转的化学键: 5