N-[(3-methylpyridin-2-yl)methyl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase编号: 409891
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: n1nc(oc1CCC(=O)NCc1ncccc1C)CCCCc1ccccc1
• Canonical SMILES: O=C(NCc1ncccc1C)CCc1nnc(o1)CCCCc1ccccc1
• InChI: InChI=1S/C22H26N4O2/c1-17-8-7-15-23-19(17)16-24-20(27)13-14-22-26-25-21(28-22)12-6-5-11-18-9-3-2-4-10-18/h2-4,7-10,15H,5-6,11-14,16H2,1H3,(H,24,27)
• InChIKey: XKDFNBZEDSBBQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methylpyridin-2-yl)methyl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC传统名: N-[(3-methylpyridin-2-yl)methyl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide
• 别名: N-[(3-methyl-2-pyridinyl)methyl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.668659
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6542008
• LogD (pH = 7.4): 2.7113671
• Log P: 2.712151
• 摩尔折射率: 108.9768 cm^3
• 极化性: 41.273518 Å^3
• 极化表面积: 80.91 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: 1
• Log P: 1.34
• LOG S: -5.69
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 10