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

• ChemBase编号: 375591
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(nc(on1)CCCC(=O)N(Cc1nc(c[nH]1)C)C)c1c(C)cccc1
• Canonical SMILES: O=C(N(Cc1[nH]cc(n1)C)C)CCCc1onc(n1)c1ccccc1C
• InChI: InChI=1S/C19H23N5O2/c1-13-7-4-5-8-15(13)19-22-17(26-23-19)9-6-10-18(25)24(3)12-16-20-11-14(2)21-16/h4-5,7-8,11H,6,9-10,12H2,1-3H3,(H,20,21)
• InChIKey: YZORIKKKHFBRQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.999563
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0475295
• LogD (pH = 7.4): 2.669163
• Log P: 2.688551
• 摩尔折射率: 110.1629 cm^3
• 极化性: 37.912365 Å^3
• 极化表面积: 87.91 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: 0.96
• LOG S: -2.59
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 7