3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 691419
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: n1nc(oc1Cc1cc(ccc1)C)CCC(=O)NCc1cnccc1
• Canonical SMILES: O=C(NCc1cccnc1)CCc1nnc(o1)Cc1cccc(c1)C
• InChI: InChI=1S/C19H20N4O2/c1-14-4-2-5-15(10-14)11-19-23-22-18(25-19)8-7-17(24)21-13-16-6-3-9-20-12-16/h2-6,9-10,12H,7-8,11,13H2,1H3,(H,21,24)
• InChIKey: XGJXBCQUVIPWMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-(pyridin-3-ylmethyl)propanamide
• 别名: 3-[5-(3-methylbenzyl)-1,3,4-oxadiazol-2-yl]-N-(3-pyridinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.611884
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2244339
• LogD (pH = 7.4): 1.2959594
• Log P: 1.2969731
• 摩尔折射率: 95.696 cm^3
• 极化性: 35.824017 Å^3
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.19
• LOG S: -4.38
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 7