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

• ChemBase编号: 734601
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1nc(oc1Cc1cc(ccc1)C)CCC(=O)NCCCc1cnccc1
• Canonical SMILES: O=C(CCc1nnc(o1)Cc1cccc(c1)C)NCCCc1cccnc1
• InChI: InChI=1S/C21H24N4O2/c1-16-5-2-6-18(13-16)14-21-25-24-20(27-21)10-9-19(26)23-12-4-8-17-7-3-11-22-15-17/h2-3,5-7,11,13,15H,4,8-10,12,14H2,1H3,(H,23,26)
• InChIKey: UBENVFCACHXIIY-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-[3-(pyridin-3-yl)propyl]propanamide
• IUPAC传统名: 3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-[3-(pyridin-3-yl)propyl]propanamide
• 别名: 3-[5-(3-methylbenzyl)-1,3,4-oxadiazol-2-yl]-N-[3-(3-pyridinyl)propyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.960694
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9377472
• LogD (pH = 7.4): 2.0288718
• Log P: 2.0302029
• 摩尔折射率: 105.052 cm^3
• 极化性: 39.50522 Å^3
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.64
• LOG S: -5.3
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 9