N-[(2,4-dimethylphenyl)(pyridin-3-yl)methyl]-2-(methylamino)acetamide

• ChemBase编号: 328161
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: C(c1c(cc(cc1)C)C)(NC(=O)CNC)c1cnccc1
• Canonical SMILES: CNCC(=O)NC(c1ccc(cc1C)C)c1cccnc1
• InChI: InChI=1S/C17H21N3O/c1-12-6-7-15(13(2)9-12)17(20-16(21)11-18-3)14-5-4-8-19-10-14/h4-10,17-18H,11H2,1-3H3,(H,20,21)
• InChIKey: NTBZEGBFWCSPND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dimethylphenyl)(pyridin-3-yl)methyl]-2-(methylamino)acetamide
• IUPAC传统名: N-[(2,4-dimethylphenyl)(pyridin-3-yl)methyl]-2-(methylamino)acetamide
• 别名: N-[(2,4-dimethylphenyl)(pyridin-3-yl)methyl]-2-(methylamino)acetamide

理论计算性质

JChem

• Acid pKa: 13.035028
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.014968
• LogD (pH = 7.4): 0.6053307
• Log P: 2.019722
• 摩尔折射率: 84.3178 cm^3
• 极化性: 32.655754 Å^3
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.1
• LOG S: -0.91
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 5