N-(3-cyclopentylpropyl)-3-{5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-methylpropanamide

• ChemBase编号: 523267
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: c1(nnc(o1)CCC(=O)N(CCCC1CCCC1)C)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)c1nnc(o1)CCC(=O)N(CCCC1CCCC1)C
• InChI: InChI=1S/C22H31N3O3/c1-25(16-8-11-17-9-6-7-10-17)20(26)15-14-19-23-24-22(28-19)21(27-2)18-12-4-3-5-13-18/h3-5,12-13,17,21H,6-11,14-16H2,1-2H3
• InChIKey: VNWVFINJXVZAOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyclopentylpropyl)-3-{5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-methylpropanamide
• IUPAC传统名: N-(3-cyclopentylpropyl)-3-{5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-methylpropanamide
• 别名: N-(3-cyclopentylpropyl)-3-{5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9092932
• LogD (pH = 7.4): 2.9092934
• Log P: 2.9092934
• 摩尔折射率: 109.6082 cm^3
• 极化性: 41.976555 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.64
• LOG S: -4.82
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 9