N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-(2-methylphenyl)-3-phenylpropanamide

• ChemBase编号: 793698
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: n1nc(oc1CNC(=O)CC(c1c(C)cccc1)c1ccccc1)C
• Canonical SMILES: Cc1nnc(o1)CNC(=O)CC(c1ccccc1C)c1ccccc1
• InChI: InChI=1S/C20H21N3O2/c1-14-8-6-7-11-17(14)18(16-9-4-3-5-10-16)12-19(24)21-13-20-23-22-15(2)25-20/h3-11,18H,12-13H2,1-2H3,(H,21,24)
• InChIKey: NNJFROALGHGGBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.906188
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3086846
• LogD (pH = 7.4): 2.3086834
• Log P: 2.3086846
• 摩尔折射率: 97.6762 cm^3
• 极化性: 36.720135 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: 1.5
• LOG S: -4.78
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 6