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

• ChemBase编号: 615090
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1c(noc1CN(CCC(=O)Nc1c(ccc(c1)C)C)C)c1ncccc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccccn1)CCC(=O)Nc1cc(C)ccc1C
• InChI: InChI=1S/C20H23N5O2/c1-14-7-8-15(2)17(12-14)22-18(26)9-11-25(3)13-19-23-20(24-27-19)16-6-4-5-10-21-16/h4-8,10,12H,9,11,13H2,1-3H3,(H,22,26)
• InChIKey: FMVYKGLXPDEKDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.3046055
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8461914
• LogD (pH = 7.4): 3.3699613
• Log P: 3.605419
• 摩尔折射率: 116.5697 cm^3
• 极化性: 39.882698 Å^3
• 极化表面积: 84.15 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: 6
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.53
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 7