3-(dimethylamino)-2-methyl-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}propanamide

• ChemBase编号: 856373
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(c(CNC(=O)C(CN(C)C)C)cccn1)Oc1c(C)cccc1
• Canonical SMILES: CN(CC(C(=O)NCc1cccnc1Oc1ccccc1C)C)C
• InChI: InChI=1S/C19H25N3O2/c1-14-8-5-6-10-17(14)24-19-16(9-7-11-20-19)12-21-18(23)15(2)13-22(3)4/h5-11,15H,12-13H2,1-4H3,(H,21,23)
• InChIKey: AUAPMBXVLOLRMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethylamino)-2-methyl-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}propanamide
• IUPAC传统名: 3-(dimethylamino)-2-methyl-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}propanamide
• 别名: 3-(dimethylamino)-2-methyl-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.260616
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.37768707
• LogD (pH = 7.4): 0.9823672
• Log P: 2.979852
• 摩尔折射率: 96.1167 cm^3
• 极化性: 37.150883 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.19
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7