N-(3-ethylphenyl)-N'-[(5-ethylpyridin-2-yl)methyl]butanediamide

• ChemBase编号: 424491
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: n1c(CNC(=O)CCC(=O)Nc2cc(ccc2)CC)ccc(c1)CC
• Canonical SMILES: CCc1ccc(nc1)CNC(=O)CCC(=O)Nc1cccc(c1)CC
• InChI: InChI=1S/C20H25N3O2/c1-3-15-6-5-7-17(12-15)23-20(25)11-10-19(24)22-14-18-9-8-16(4-2)13-21-18/h5-9,12-13H,3-4,10-11,14H2,1-2H3,(H,22,24)(H,23,25)
• InChIKey: HPCLHVCERRISPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-ethylphenyl)-N'-[(5-ethylpyridin-2-yl)methyl]butanediamide
• IUPAC传统名: N-(3-ethylphenyl)-N'-[(5-ethylpyridin-2-yl)methyl]succinamide
• 别名: N-(3-ethylphenyl)-N'-[(5-ethylpyridin-2-yl)methyl]succinamide

理论计算性质

JChem

• Acid pKa: 14.151519
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9071796
• LogD (pH = 7.4): 2.9561408
• Log P: 2.956805
• 摩尔折射率: 99.7511 cm^3
• 极化性: 37.844215 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.95
• LOG S: -2.9
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 8