N-({1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)acetamide

• ChemBase编号: 583294
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: n1c(onc1CN1CC(=CCC1)CNC(=O)C)C(C)(C)C
• Canonical SMILES: CC(=O)NCC1=CCCN(C1)Cc1noc(n1)C(C)(C)C
• InChI: InChI=1S/C15H24N4O2/c1-11(20)16-8-12-6-5-7-19(9-12)10-13-17-14(21-18-13)15(2,3)4/h6H,5,7-10H2,1-4H3,(H,16,20)
• InChIKey: PGQUKYAJQNMVTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)acetamide
• IUPAC传统名: N-({1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-5,6-dihydro-2H-pyridin-3-yl}methyl)acetamide
• 别名: N-({1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.765795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2804466
• LogD (pH = 7.4): 1.5616409
• Log P: 1.5667142
• 摩尔折射率: 83.1332 cm^3
• 极化性: 31.0778 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 0.05
• LOG S: -2.69
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5