2-(dimethylamino)-2-(3-methylphenyl)-N-[2-(3-methylpyridin-2-yl)ethyl]acetamide

• ChemBase编号: 324056
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: c1(C(C(=O)NCCc2ncccc2C)N(C)C)cc(ccc1)C
• Canonical SMILES: CN(C(c1cccc(c1)C)C(=O)NCCc1ncccc1C)C
• InChI: InChI=1S/C19H25N3O/c1-14-7-5-9-16(13-14)18(22(3)4)19(23)21-12-10-17-15(2)8-6-11-20-17/h5-9,11,13,18H,10,12H2,1-4H3,(H,21,23)
• InChIKey: WCEGYMBKDZGFMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-methylphenyl)-N-[2-(3-methylpyridin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-methylphenyl)-N-[2-(3-methylpyridin-2-yl)ethyl]acetamide
• 别名: 2-(dimethylamino)-2-(3-methylphenyl)-N-[2-(3-methylpyridin-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.488709
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.88563627
• LogD (pH = 7.4): 2.589891
• Log P: 2.8734438
• 摩尔折射率: 93.8648 cm^3
• 极化性: 36.349144 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.64
• LOG S: -2.43
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6