2-cyclopentyl-2-phenyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide

• ChemBase编号: 696180
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: n1c(oc(n1)CNC(=O)C(c1ccccc1)C1CCCC1)c1ccccc1
• Canonical SMILES: O=C(C(c1ccccc1)C1CCCC1)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C22H23N3O2/c26-21(20(17-11-7-8-12-17)16-9-3-1-4-10-16)23-15-19-24-25-22(27-19)18-13-5-2-6-14-18/h1-6,9-10,13-14,17,20H,7-8,11-12,15H2,(H,23,26)
• InChIKey: TWSMHUSWLTXEDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-2-phenyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide
• IUPAC传统名: 2-cyclopentyl-2-phenyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide
• 别名: 2-cyclopentyl-2-phenyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.965589
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5315626
• LogD (pH = 7.4): 3.5315616
• Log P: 3.5315626
• 摩尔折射率: 115.1752 cm^3
• 极化性: 40.522083 Å^3
• 极化表面积: 68.02 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: 4
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.37
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 6